2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene

C203H169N31S3 — CID 157327702

IUPAC2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
SMILESCC(C)C1=NC2=C(C1)c1ccc3cc(-c4ccc5c(c4)c4ncccc4c4nc(C(C)C)[nH]c54)sc3c1CC2.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3cnncc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3sccc23)C1.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5ccncc5c5nc(C(C)C)[nH]c65)cc4sc32)[nH]1
InChIInChI=1S/3C34H28N6.C34H28N4S.C34H30N4S.C33H27N5S/c1-17(2)30-13-26-21-7-5-19(12-25(21)27-15-36-37-16-29(27)31(26)38-30)20-6-8-23-24(11-20)22-9-10-35-14-28(22)33-32(23)39-34(40-33)18(3)4;1-17(2)29-13-26-21-7-5-19(12-25(21)28-15-36-16-37-30(28)32(26)38-29)20-6-8-23-24(11-20)22-9-10-35-14-27(22)33-31(23)39-34(40-33)18(3)4;1-17(2)28-15-26-21-7-5-20(14-25(21)29-33(31(26)38-28)37-12-11-36-29)19-6-8-23-24(13-19)22-9-10-35-16-27(22)32-30(23)39-34(40-32)18(3)4;1-17(2)29-15-26-21-7-5-20(14-27(21)33-24(10-12-39-33)30(26)36-29)19-6-8-23-25(13-19)22-9-11-35-16-28(22)32-31(23)37-34(38-32)18(3)4;1-17(2)28-16-25-21-9-8-20-15-29(39-33(20)23(21)11-12-27(25)36-28)19-7-10-22-26(14-19)30-24(6-5-13-35-30)32-31(22)37-34(38-32)18(3)4;1-16(2)32-35-26-10-9-23-21-7-5-19(14-27(21)39-31(23)30(26)38-32)18-6-8-22-24(13-18)20-11-12-34-15-25(20)29-28(22)36-33(37-29)17(3)4/h2*5-12,14-18H,13H2,1-4H3,(H,39,40);5-14,16-18H,15H2,1-4H3,(H,39,40);5-14,16-18H,15H2,1-4H3,(H,37,38);5-10,13-15,17-18H,11-12,16H2,1-4H3,(H,37,38);5-17H,1-4H3,(H,35,38)(H,36,37)
InChIKeyBEXQCBSZWOUHFN-UHFFFAOYSA-N
MW3139.00 g/mol
LogP53.86
Rot. Bonds18

About 2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene

2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene (PubChem CID 157327702) has the molecular formula C203H169N31S3 and a molecular weight of 3139.00 g/mol. Its IUPAC name is 2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene.

Molecular Properties

Compound Name2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
PubChem CID157327702
Molecular FormulaC203H169N31S3
Molecular Weight3139.00 g/mol
Exact Mass3136.33
IUPAC Name2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
SMILESCC(C)C1=NC2=C(C1)c1ccc3cc(-c4ccc5c(c4)c4ncccc4c4nc(C(C)C)[nH]c54)sc3c1CC2.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3cnncc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3sccc23)C1.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5ccncc5c5nc(C(C)C)[nH]c65)cc4sc32)[nH]1
InChIInChI=1S/3C34H28N6.C34H28N4S.C34H30N4S.C33H27N5S/c1-17(2)30-13-26-21-7-5-19(12-25(21)27-15-36-37-16-29(27)31(26)38-30)20-6-8-23-24(11-20)22-9-10-35-14-28(22)33-32(23)39-34(40-33)18(3)4;1-17(2)29-13-26-21-7-5-19(12-25(21)28-15-36-16-37-30(28)32(26)38-29)20-6-8-23-24(11-20)22-9-10-35-14-27(22)33-31(23)39-34(40-33)18(3)4;1-17(2)28-15-26-21-7-5-20(14-25(21)29-33(31(26)38-28)37-12-11-36-29)19-6-8-23-24(13-19)22-9-10-35-16-27(22)32-30(23)39-34(40-32)18(3)4;1-17(2)29-15-26-21-7-5-20(14-27(21)33-24(10-12-39-33)30(26)36-29)19-6-8-23-25(13-19)22-9-11-35-16-28(22)32-31(23)37-34(38-32)18(3)4;1-17(2)28-16-25-21-9-8-20-15-29(39-33(20)23(21)11-12-27(25)36-28)19-7-10-22-26(14-19)30-24(6-5-13-35-30)32-31(22)37-34(38-32)18(3)4;1-16(2)32-35-26-10-9-23-21-7-5-19(14-27(21)39-31(23)30(26)38-32)18-6-8-22-24(13-18)20-11-12-34-15-25(20)29-28(22)36-33(37-29)17(3)4/h2*5-12,14-18H,13H2,1-4H3,(H,39,40);5-14,16-18H,15H2,1-4H3,(H,39,40);5-14,16-18H,15H2,1-4H3,(H,37,38);5-10,13-15,17-18H,11-12,16H2,1-4H3,(H,37,38);5-17H,1-4H3,(H,35,38)(H,36,37)
InChIKeyBEXQCBSZWOUHFN-UHFFFAOYSA-N
XLogP53.86
TPSA417.24 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003139.00
LogP ≤ 553.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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

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What is the IUPAC name of 2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The IUPAC name of 2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene (CID 157327702) is 2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene.
What is the SMILES notation for 2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The canonical SMILES for 2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene is CC(C)C1=NC2=C(C1)c1ccc3cc(-c4ccc5c(c4)c4ncccc4c4nc(C(C)C)[nH]c54)sc3c1CC2.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3cncnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3cnncc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3nccnc23)C1.CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)c4ccncc4c4nc(C(C)C)[nH]c54)cc3c3sccc23)C1.CC(C)c1nc2c(ccc3c4ccc(-c5ccc6c(c5)c5ccncc5c5nc(C(C)C)[nH]c65)cc4sc32)[nH]1.
What is the InChIKey of 2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The InChIKey is BEXQCBSZWOUHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C34H28N6.C34H28N4S.C34H30N4S.C33H27N5S/c1-17(2)30-13-26-21-7-5-19(12-25(21)27-15-36-37-16-29(27)31(26)38-30)20-6-8-23-24(11-20)22-9-10-35-14-28(22)33-32(23)39-34(40-33)18(3)4;1-17(2)29-13-26-21-7-5-19(12-25(21)28-15-36-16-37-30(28)32(26)38-29)20-6-8-23-24(11-20)22-9-10-35-14-27(22)33-31(23)39-34(40-33)18(3)4;1-17(2)28-15-26-21-7-5-20(14-25(21)29-33(31(26)38-28)37-12-11-36-29)19-6-8-23-24(13-19)22-9-10-35-16-27(22)32-30(23)39-34(40-32)18(3)4;1-17(2)29-15-26-21-7-5-20(14-27(21)33-24(10-12-39-33)30(26)36-29)19-6-8-23-25(13-19)22-9-11-35-16-28(22)32-31(23)37-34(38-32)18(3)4;1-17(2)28-16-25-21-9-8-20-15-29(39-33(20)23(21)11-12-27(25)36-28)19-7-10-22-26(14-19)30-24(6-5-13-35-30)32-31(22)37-34(38-32)18(3)4;1-16(2)32-35-26-10-9-23-21-7-5-19(14-27(21)39-31(23)30(26)38-32)18-6-8-22-24(13-18)20-11-12-34-15-25(20)29-28(22)36-33(37-29)17(3)4/h2*5-12,14-18H,13H2,1-4H3,(H,39,40);5-14,16-18H,15H2,1-4H3,(H,39,40);5-14,16-18H,15H2,1-4H3,(H,37,38);5-10,13-15,17-18H,11-12,16H2,1-4H3,(H,37,38);5-17H,1-4H3,(H,35,38)(H,36,37).
What are the key properties of 2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene has a molecular weight of 3139.00 g/mol, XLogP of 53.86, 18 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-8-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3H-[1]benzothiolo[2,3-e]benzimidazole;2-propan-2-yl-7-(4-propan-2-yl-3,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-9,10-dihydro-3H-[1]benzothiolo[6,7-e]indole;9-propan-2-yl-15-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-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-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,14,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene;4-propan-2-yl-10-(4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-3,15,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene is sourced from PubChem (CID 157327702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).