4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene

C232H195N41OS3 — CID 159042746

IUPAC4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4nccnc4c4[nH]c(C(C)C)nc54)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4nccnc4c4[nH]c(C(C)C)nc54)cc3c3sccc23)C1.CC(C)C1=Nc2cc3sc4cc(-c5ccc6c(c5)c5nccnc5c5[nH]c(C(C)C)nc65)ccc4c3cc2C1.CC(C)c1nc2c([nH]1)CCc1c-2ccc2cc(-c3ccc4c(c3)c3nccnc3c3[nH]c(C(C)C)nc43)ccc12.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5nccnc5c5[nH]c(C(C)C)nc65)cc4sc32)[nH]1.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2nccnc2c2[nH]c(C(C)C)nc42)cc1CC3.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2nccnc2c2[nH]c(C(C)C)nc42)cc1CO3
InChIInChI=1S/2C34H30N6.C33H27N7.C33H28N6O.2C33H27N5S.C32H26N6S/c2*1-17(2)33-37-27-12-11-23-22-8-5-19(15-21(22)7-10-24(23)28(27)38-33)20-6-9-25-26(16-20)29-31(36-14-13-35-29)32-30(25)39-34(40-32)18(3)4;1-16(2)25-15-24-20-7-5-18(13-22(20)26-30(29(24)38-25)36-11-9-34-26)19-6-8-21-23(14-19)27-31(37-12-10-35-27)32-28(21)39-33(40-32)17(3)4;1-16(2)32-36-25-10-9-23-21-7-5-18(13-20(21)15-40-31(23)28(25)38-32)19-6-8-22-24(14-19)26-29(35-12-11-34-26)30-27(22)37-33(39-30)17(3)4;1-16(2)26-15-24-20-7-5-19(14-25(20)32-22(9-12-39-32)27(24)36-26)18-6-8-21-23(13-18)28-30(35-11-10-34-28)31-29(21)37-33(38-31)17(3)4;1-16(2)25-13-20-12-23-21-7-5-19(14-27(21)39-28(23)15-26(20)36-25)18-6-8-22-24(11-18)29-31(35-10-9-34-29)32-30(22)37-33(38-32)17(3)4;1-15(2)31-35-23-10-9-21-19-7-5-18(14-24(19)39-30(21)27(23)37-31)17-6-8-20-22(13-17)25-28(34-12-11-33-25)29-26(20)36-32(38-29)16(3)4/h5-6,8-9,11-18H,7,10H2,1-4H3,(H,37,38)(H,39,40);5-10,13-18H,11-12H2,1-4H3,(H,37,38)(H,39,40);5-14,16-17H,15H2,1-4H3,(H,39,40);5-14,16-17H,15H2,1-4H3,(H,36,38)(H,37,39);5-14,16-17H,15H2,1-4H3,(H,37,38);5-12,14-17H,13H2,1-4H3,(H,37,38);5-16H,1-4H3,(H,35,37)(H,36,38)
InChIKeyJWGRVFVMFKBUTH-UHFFFAOYSA-N
MW3669.60 g/mol
LogP59.29
Rot. Bonds21

About 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene

4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene (PubChem CID 159042746) has the molecular formula C232H195N41OS3 and a molecular weight of 3669.60 g/mol. Its IUPAC name is 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene.

Molecular Properties

Compound Name4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
PubChem CID159042746
Molecular FormulaC232H195N41OS3
Molecular Weight3669.60 g/mol
Exact Mass3666.56
IUPAC Name4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4nccnc4c4[nH]c(C(C)C)nc54)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4nccnc4c4[nH]c(C(C)C)nc54)cc3c3sccc23)C1.CC(C)C1=Nc2cc3sc4cc(-c5ccc6c(c5)c5nccnc5c5[nH]c(C(C)C)nc65)ccc4c3cc2C1.CC(C)c1nc2c([nH]1)CCc1c-2ccc2cc(-c3ccc4c(c3)c3nccnc3c3[nH]c(C(C)C)nc43)ccc12.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5nccnc5c5[nH]c(C(C)C)nc65)cc4sc32)[nH]1.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2nccnc2c2[nH]c(C(C)C)nc42)cc1CC3.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2nccnc2c2[nH]c(C(C)C)nc42)cc1CO3
InChIInChI=1S/2C34H30N6.C33H27N7.C33H28N6O.2C33H27N5S.C32H26N6S/c2*1-17(2)33-37-27-12-11-23-22-8-5-19(15-21(22)7-10-24(23)28(27)38-33)20-6-9-25-26(16-20)29-31(36-14-13-35-29)32-30(25)39-34(40-32)18(3)4;1-16(2)25-15-24-20-7-5-18(13-22(20)26-30(29(24)38-25)36-11-9-34-26)19-6-8-21-23(14-19)27-31(37-12-10-35-27)32-28(21)39-33(40-32)17(3)4;1-16(2)32-36-25-10-9-23-21-7-5-18(13-20(21)15-40-31(23)28(25)38-32)19-6-8-22-24(14-19)26-29(35-12-11-34-26)30-27(22)37-33(39-30)17(3)4;1-16(2)26-15-24-20-7-5-19(14-25(20)32-22(9-12-39-32)27(24)36-26)18-6-8-21-23(13-18)28-30(35-11-10-34-28)31-29(21)37-33(38-31)17(3)4;1-16(2)25-13-20-12-23-21-7-5-19(14-27(21)39-28(23)15-26(20)36-25)18-6-8-22-24(11-18)29-31(35-10-9-34-29)32-30(22)37-33(38-32)17(3)4;1-15(2)31-35-23-10-9-21-19-7-5-18(14-24(19)39-30(21)27(23)37-31)17-6-8-20-22(13-17)25-28(34-12-11-33-25)29-26(20)36-32(38-29)16(3)4/h5-6,8-9,11-18H,7,10H2,1-4H3,(H,37,38)(H,39,40);5-10,13-18H,11-12H2,1-4H3,(H,37,38)(H,39,40);5-14,16-17H,15H2,1-4H3,(H,39,40);5-14,16-17H,15H2,1-4H3,(H,36,38)(H,37,39);5-14,16-17H,15H2,1-4H3,(H,37,38);5-12,14-17H,13H2,1-4H3,(H,37,38);5-16H,1-4H3,(H,35,37)(H,36,38)
InChIKeyJWGRVFVMFKBUTH-UHFFFAOYSA-N
XLogP59.29
TPSA568.03 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003669.60
LogP ≤ 559.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Analyze 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
The IUPAC name of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene (CID 159042746) is 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene.
What is the SMILES notation for 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
The canonical SMILES for 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene is CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4nccnc4c4[nH]c(C(C)C)nc54)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4nccnc4c4[nH]c(C(C)C)nc54)cc3c3sccc23)C1.CC(C)C1=Nc2cc3sc4cc(-c5ccc6c(c5)c5nccnc5c5[nH]c(C(C)C)nc65)ccc4c3cc2C1.CC(C)c1nc2c([nH]1)CCc1c-2ccc2cc(-c3ccc4c(c3)c3nccnc3c3[nH]c(C(C)C)nc43)ccc12.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5nccnc5c5[nH]c(C(C)C)nc65)cc4sc32)[nH]1.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2nccnc2c2[nH]c(C(C)C)nc42)cc1CC3.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2nccnc2c2[nH]c(C(C)C)nc42)cc1CO3.
What is the InChIKey of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
The InChIKey is JWGRVFVMFKBUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H30N6.C33H27N7.C33H28N6O.2C33H27N5S.C32H26N6S/c2*1-17(2)33-37-27-12-11-23-22-8-5-19(15-21(22)7-10-24(23)28(27)38-33)20-6-9-25-26(16-20)29-31(36-14-13-35-29)32-30(25)39-34(40-32)18(3)4;1-16(2)25-15-24-20-7-5-18(13-22(20)26-30(29(24)38-25)36-11-9-34-26)19-6-8-21-23(14-19)27-31(37-12-10-35-27)32-28(21)39-33(40-32)17(3)4;1-16(2)32-36-25-10-9-23-21-7-5-18(13-20(21)15-40-31(23)28(25)38-32)19-6-8-22-24(14-19)26-29(35-12-11-34-26)30-27(22)37-33(39-30)17(3)4;1-16(2)26-15-24-20-7-5-19(14-25(20)32-22(9-12-39-32)27(24)36-26)18-6-8-21-23(13-18)28-30(35-11-10-34-28)31-29(21)37-33(38-31)17(3)4;1-16(2)25-13-20-12-23-21-7-5-19(14-27(21)39-28(23)15-26(20)36-25)18-6-8-22-24(11-18)29-31(35-10-9-34-29)32-30(22)37-33(38-32)17(3)4;1-15(2)31-35-23-10-9-21-19-7-5-18(14-24(19)39-30(21)27(23)37-31)17-6-8-20-22(13-17)25-28(34-12-11-33-25)29-26(20)36-32(38-29)16(3)4/h5-6,8-9,11-18H,7,10H2,1-4H3,(H,37,38)(H,39,40);5-10,13-18H,11-12H2,1-4H3,(H,37,38)(H,39,40);5-14,16-17H,15H2,1-4H3,(H,39,40);5-14,16-17H,15H2,1-4H3,(H,36,38)(H,37,39);5-14,16-17H,15H2,1-4H3,(H,37,38);5-12,14-17H,13H2,1-4H3,(H,37,38);5-16H,1-4H3,(H,35,37)(H,36,38).
What are the key properties of 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene?
4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene has a molecular weight of 3669.60 g/mol, XLogP of 59.29, 21 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;4-propan-2-yl-15-(2-propan-2-yl-10,11-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene;2-propan-2-yl-8-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3H-[1]benzothiolo[3,2-f]indole;2-propan-2-yl-7-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-1,5-dihydroisochromeno[3,4-e]benzimidazole;9-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3-thia-8-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene;4-propan-2-yl-15-(4-propan-2-yl-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaen-10-yl)-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaene is sourced from PubChem (CID 159042746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).