4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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

C171H144N26OS — CID 159201668

IUPAC4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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)cc3c3ccncc23)C1.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)c1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3ncccc3c3nc(C(C)C)[nH]c43)ccc12
InChIInChI=1S/C35H29N5.2C34H28N6.C34H29N5O.C34H30N4S/c1-18(2)31-15-28-22-7-5-20(13-26(22)23-9-11-36-16-29(23)32(28)38-31)21-6-8-25-27(14-21)24-10-12-37-17-30(24)34-33(25)39-35(40-34)19(3)4;1-17(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)33-36-27-16-40-32-22-10-7-19(14-21(22)9-12-25(32)29(27)37-33)20-8-11-23-26(15-20)28-24(6-5-13-35-28)31-30(23)38-34(39-31)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/h5-14,16-19H,15H2,1-4H3,(H,39,40);2*5-12,14-18H,13H2,1-4H3,(H,39,40);5-15,17-18H,16H2,1-4H3,(H,36,37)(H,38,39);5-10,13-15,17-18H,11-12,16H2,1-4H3,(H,37,38)
InChIKeyKPJFJWFTNWPTEF-UHFFFAOYSA-N
MW2611.28 g/mol
LogP43.95
Rot. Bonds15

About 4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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

4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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 159201668) has the molecular formula C171H144N26OS and a molecular weight of 2611.28 g/mol. Its IUPAC name is 4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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 Name4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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 CID159201668
Molecular FormulaC171H144N26OS
Molecular Weight2611.28 g/mol
Exact Mass2609.17
IUPAC Name4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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)cc3c3ccncc23)C1.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)c1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3ncccc3c3nc(C(C)C)[nH]c43)ccc12
InChIInChI=1S/C35H29N5.2C34H28N6.C34H29N5O.C34H30N4S/c1-18(2)31-15-28-22-7-5-20(13-26(22)23-9-11-36-16-29(23)32(28)38-31)21-6-8-25-27(14-21)24-10-12-37-17-30(24)34-33(25)39-35(40-34)19(3)4;1-17(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)33-36-27-16-40-32-22-10-7-19(14-21(22)9-12-25(32)29(27)37-33)20-8-11-23-26(15-20)28-24(6-5-13-35-28)31-30(23)38-34(39-31)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/h5-14,16-19H,15H2,1-4H3,(H,39,40);2*5-12,14-18H,13H2,1-4H3,(H,39,40);5-15,17-18H,16H2,1-4H3,(H,36,37)(H,38,39);5-10,13-15,17-18H,11-12,16H2,1-4H3,(H,37,38)
InChIKeyKPJFJWFTNWPTEF-UHFFFAOYSA-N
XLogP43.95
TPSA359.65 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002611.28
LogP ≤ 543.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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 4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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 4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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 159201668) is 4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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 4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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 4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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)cc3c3ccncc23)C1.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)c1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3ncccc3c3nc(C(C)C)[nH]c43)ccc12.
What is the InChIKey of 4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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 KPJFJWFTNWPTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5.2C34H28N6.C34H29N5O.C34H30N4S/c1-18(2)31-15-28-22-7-5-20(13-26(22)23-9-11-36-16-29(23)32(28)38-31)21-6-8-25-27(14-21)24-10-12-37-17-30(24)34-33(25)39-35(40-34)19(3)4;1-17(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)33-36-27-16-40-32-22-10-7-19(14-21(22)9-12-25(32)29(27)37-33)20-8-11-23-26(15-20)28-24(6-5-13-35-28)31-30(23)38-34(39-31)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/h5-14,16-19H,15H2,1-4H3,(H,39,40);2*5-12,14-18H,13H2,1-4H3,(H,39,40);5-15,17-18H,16H2,1-4H3,(H,36,37)(H,38,39);5-10,13-15,17-18H,11-12,16H2,1-4H3,(H,37,38).
What are the key properties of 4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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?
4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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 2611.28 g/mol, XLogP of 43.95, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-15-(4-propan-2-yl-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene;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;13-propan-2-yl-5-(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)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-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)-3,15,16-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 159201668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).