methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene

C235H205N41O2S2 — CID 159352593

IUPACmethane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
SMILESC.C.CC(C)C1=Nc2cc3sc4cc(-c5ccc6c(c5)c5cncnc5c5[nH]c(C(C)C)nc65)ccc4c3cc2C1.CC(C)c1nc2c([nH]1)CCc1c-2ccc2cc(-c3ccc4c(c3)c3cncnc3c3[nH]c(C(C)C)nc43)ccc12.CC(C)c1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3cncnc3c3[nH]c(C(C)C)nc43)ccc12.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5cncnc5c5[nH]c(C(C)C)nc65)cc4ccc32)[nH]1.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5cncnc5c5[nH]c(C(C)C)nc65)cc4sc32)[nH]1.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2cncnc2c2[nH]c(C(C)C)nc42)cc1CC3.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2cncnc2c2[nH]c(C(C)C)nc42)cc1CO3
InChIInChI=1S/2C34H30N6.C34H28N6.2C33H28N6O.C33H27N5S.C32H26N6S.2CH4/c3*1-17(2)33-37-28-12-11-23-22-8-5-19(13-21(22)7-10-24(23)29(28)38-33)20-6-9-25-26(14-20)27-15-35-16-36-30(27)32-31(25)39-34(40-32)18(3)4;1-16(2)32-36-26-14-40-31-21-8-5-18(11-20(21)7-10-23(31)27(26)37-32)19-6-9-22-24(12-19)25-13-34-15-35-28(25)30-29(22)38-33(39-30)17(3)4;1-16(2)32-36-26-10-9-23-21-7-5-18(11-20(21)14-40-31(23)29(26)38-32)19-6-8-22-24(12-19)25-13-34-15-35-27(25)30-28(22)37-33(39-30)17(3)4;1-16(2)26-11-20-10-24-21-7-5-19(12-28(21)39-29(24)13-27(20)36-26)18-6-8-22-23(9-18)25-14-34-15-35-30(25)32-31(22)37-33(38-32)17(3)4;1-15(2)31-35-24-10-9-21-19-7-5-18(12-25(19)39-30(21)28(24)37-31)17-6-8-20-22(11-17)23-13-33-14-34-26(23)29-27(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);5-18H,1-4H3,(H,37,38)(H,39,40);5-13,15-17H,14H2,1-4H3,(H,36,37)(H,38,39);5-13,15-17H,14H2,1-4H3,(H,36,38)(H,37,39);5-10,12-17H,11H2,1-4H3,(H,37,38);5-16H,1-4H3,(H,35,37)(H,36,38);2*1H4
InChIKeyLHNBVWWEXBLTTB-UHFFFAOYSA-N
MW3699.64 g/mol
LogP60.40
Rot. Bonds21

About methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene

methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene (PubChem CID 159352593) has the molecular formula C235H205N41O2S2 and a molecular weight of 3699.64 g/mol. Its IUPAC name is methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene.

Molecular Properties

Compound Namemethane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
PubChem CID159352593
Molecular FormulaC235H205N41O2S2
Molecular Weight3699.64 g/mol
Exact Mass3696.66
IUPAC Namemethane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
SMILESC.C.CC(C)C1=Nc2cc3sc4cc(-c5ccc6c(c5)c5cncnc5c5[nH]c(C(C)C)nc65)ccc4c3cc2C1.CC(C)c1nc2c([nH]1)CCc1c-2ccc2cc(-c3ccc4c(c3)c3cncnc3c3[nH]c(C(C)C)nc43)ccc12.CC(C)c1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3cncnc3c3[nH]c(C(C)C)nc43)ccc12.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5cncnc5c5[nH]c(C(C)C)nc65)cc4ccc32)[nH]1.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5cncnc5c5[nH]c(C(C)C)nc65)cc4sc32)[nH]1.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2cncnc2c2[nH]c(C(C)C)nc42)cc1CC3.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2cncnc2c2[nH]c(C(C)C)nc42)cc1CO3
InChIInChI=1S/2C34H30N6.C34H28N6.2C33H28N6O.C33H27N5S.C32H26N6S.2CH4/c3*1-17(2)33-37-28-12-11-23-22-8-5-19(13-21(22)7-10-24(23)29(28)38-33)20-6-9-25-26(14-20)27-15-35-16-36-30(27)32-31(25)39-34(40-32)18(3)4;1-16(2)32-36-26-14-40-31-21-8-5-18(11-20(21)7-10-23(31)27(26)37-32)19-6-9-22-24(12-19)25-13-34-15-35-28(25)30-29(22)38-33(39-30)17(3)4;1-16(2)32-36-26-10-9-23-21-7-5-18(11-20(21)14-40-31(23)29(26)38-32)19-6-8-22-24(12-19)25-13-34-15-35-27(25)30-28(22)37-33(39-30)17(3)4;1-16(2)26-11-20-10-24-21-7-5-19(12-28(21)39-29(24)13-27(20)36-26)18-6-8-22-23(9-18)25-14-34-15-35-30(25)32-31(22)37-33(38-32)17(3)4;1-15(2)31-35-24-10-9-21-19-7-5-18(12-25(19)39-30(21)28(24)37-31)17-6-8-20-22(11-17)23-13-33-14-34-26(23)29-27(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);5-18H,1-4H3,(H,37,38)(H,39,40);5-13,15-17H,14H2,1-4H3,(H,36,37)(H,38,39);5-13,15-17H,14H2,1-4H3,(H,36,38)(H,37,39);5-10,12-17H,11H2,1-4H3,(H,37,38);5-16H,1-4H3,(H,35,37)(H,36,38);2*1H4
InChIKeyLHNBVWWEXBLTTB-UHFFFAOYSA-N
XLogP60.40
TPSA584.12 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003699.64
LogP ≤ 560.40
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Analyze methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
The IUPAC name of methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene (CID 159352593) is methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene.
What is the SMILES notation for methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
The canonical SMILES for methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene is C.C.CC(C)C1=Nc2cc3sc4cc(-c5ccc6c(c5)c5cncnc5c5[nH]c(C(C)C)nc65)ccc4c3cc2C1.CC(C)c1nc2c([nH]1)CCc1c-2ccc2cc(-c3ccc4c(c3)c3cncnc3c3[nH]c(C(C)C)nc43)ccc12.CC(C)c1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3cncnc3c3[nH]c(C(C)C)nc43)ccc12.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5cncnc5c5[nH]c(C(C)C)nc65)cc4ccc32)[nH]1.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5cncnc5c5[nH]c(C(C)C)nc65)cc4sc32)[nH]1.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2cncnc2c2[nH]c(C(C)C)nc42)cc1CC3.CC(C)c1nc2c3c(ccc2[nH]1)-c1ccc(-c2ccc4c(c2)c2cncnc2c2[nH]c(C(C)C)nc42)cc1CO3.
What is the InChIKey of methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
The InChIKey is LHNBVWWEXBLTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H30N6.C34H28N6.2C33H28N6O.C33H27N5S.C32H26N6S.2CH4/c3*1-17(2)33-37-28-12-11-23-22-8-5-19(13-21(22)7-10-24(23)29(28)38-33)20-6-9-25-26(14-20)27-15-35-16-36-30(27)32-31(25)39-34(40-32)18(3)4;1-16(2)32-36-26-14-40-31-21-8-5-18(11-20(21)7-10-23(31)27(26)37-32)19-6-9-22-24(12-19)25-13-34-15-35-28(25)30-29(22)38-33(39-30)17(3)4;1-16(2)32-36-26-10-9-23-21-7-5-18(11-20(21)14-40-31(23)29(26)38-32)19-6-8-22-24(12-19)25-13-34-15-35-27(25)30-28(22)37-33(39-30)17(3)4;1-16(2)26-11-20-10-24-21-7-5-19(12-28(21)39-29(24)13-27(20)36-26)18-6-8-22-23(9-18)25-14-34-15-35-30(25)32-31(22)37-33(38-32)17(3)4;1-15(2)31-35-24-10-9-21-19-7-5-18(12-25(19)39-30(21)28(24)37-31)17-6-8-20-22(11-17)23-13-33-14-34-26(23)29-27(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);5-18H,1-4H3,(H,37,38)(H,39,40);5-13,15-17H,14H2,1-4H3,(H,36,37)(H,38,39);5-13,15-17H,14H2,1-4H3,(H,36,38)(H,37,39);5-10,12-17H,11H2,1-4H3,(H,37,38);5-16H,1-4H3,(H,35,37)(H,36,38);2*1H4.
What are the key properties of methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene has a molecular weight of 3699.64 g/mol, XLogP of 60.40, 21 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-propan-2-yl-15-(2-propan-2-yl-4,5-dihydro-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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)-3,5,8,10-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-1H-naphtho[2,1-e]benzimidazol-7-yl)-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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-3,5,8,10-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;13-propan-2-yl-5-(4-propan-2-yl-3,5,8,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene is sourced from PubChem (CID 159352593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).