10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C78H62Cl3N9O3S3 — CID 129115689

About 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (PubChem CID 129115689) has the molecular formula C78H62Cl3N9O3S3 and a molecular weight of 1375.97 g/mol. Its IUPAC name is 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

Molecular Properties

• Compound Name: 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
• PubChem CID: 129115689
• Molecular Formula: C78H62Cl3N9O3S3
• Molecular Weight: 1375.97 g/mol
• Exact Mass: 1373.32
• IUPAC Name: 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
• SMILES: Cc1cc(-c2ccc3[nH]c4c(c3c2)CC2C(=O)N(CCc3ccccc3)C(=S)N2C4c2cccc(Cl)c2)ccc1N1C(=O)C2Cc3c([nH]c4cc(C5CCC(N6C(=O)C7Cc8c([nH]c9ccccc89)C(c8cccc(Cl)c8)N7C6=S)CC5)ccc34)C(c3cccc(Cl)c3)N2C1=S
• InChI: InChI=1S/C78H62Cl3N9O3S3/c1-41-32-44(45-23-28-61-56(36-45)59-40-64-73(91)85(31-30-42-10-3-2-4-11-42)76(94)87(64)70(69(59)83-61)47-12-7-15-50(79)33-47)24-29-63(41)90-75(93)66-39-58-55-27-22-46(37-62(55)84-68(58)72(89(66)78(90)96)49-14-9-17-52(81)35-49)43-20-25-53(26-21-43)86-74(92)65-38-57-54-18-5-6-19-60(54)82-67(57)71(88(65)77(86)95)48-13-8-16-51(80)34-48/h2-19,22-24,27-29,32-37,43,53,64-66,70-72,82-84H,20-21,25-26,30-31,38-40H2,1H3
• InChIKey: DUWUPTGMPLTSCA-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 118.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1375.97
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The IUPAC name of 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 129115689) is 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

What is the SMILES notation for 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The canonical SMILES for 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is Cc1cc(-c2ccc3[nH]c4c(c3c2)CC2C(=O)N(CCc3ccccc3)C(=S)N2C4c2cccc(Cl)c2)ccc1N1C(=O)C2Cc3c([nH]c4cc(C5CCC(N6C(=O)C7Cc8c([nH]c9ccccc89)C(c8cccc(Cl)c8)N7C6=S)CC5)ccc34)C(c3cccc(Cl)c3)N2C1=S.

What is the InChIKey of 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The InChIKey is DUWUPTGMPLTSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H62Cl3N9O3S3/c1-41-32-44(45-23-28-61-56(36-45)59-40-64-73(91)85(31-30-42-10-3-2-4-11-42)76(94)87(64)70(69(59)83-61)47-12-7-15-50(79)33-47)24-29-63(41)90-75(93)66-39-58-55-27-22-46(37-62(55)84-68(58)72(89(66)78(90)96)49-14-9-17-52(81)35-49)43-20-25-53(26-21-43)86-74(92)65-38-57-54-18-5-6-19-60(54)82-67(57)71(88(65)77(86)95)48-13-8-16-51(80)34-48/h2-19,22-24,27-29,32-37,43,53,64-66,70-72,82-84H,20-21,25-26,30-31,38-40H2,1H3.

What are the key properties of 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one has a molecular weight of 1375.97 g/mol, XLogP of 16.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-chlorophenyl)-13-[4-[10-(3-chlorophenyl)-14-oxo-13-(2-phenylethyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-4-yl]-2-methylphenyl]-5-[4-[10-(3-chlorophenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]cyclohexyl]-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is sourced from PubChem (CID 129115689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).