4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid

C54H41Br2ClN6O6S2 — CID 157314170

About 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid

4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid (PubChem CID 157314170) has the molecular formula C54H41Br2ClN6O6S2 and a molecular weight of 1129.35 g/mol. Its IUPAC name is 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid
• PubChem CID: 157314170
• Molecular Formula: C54H41Br2ClN6O6S2
• Molecular Weight: 1129.35 g/mol
• Exact Mass: 1126.06
• IUPAC Name: 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid
• SMILES: COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(Cc4ccc(Cl)cc4)C(=S)N32)cc1.COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(c4ccc(C(=O)O)cc4)C(=S)N32)cc1
• InChI: InChI=1S/C27H21BrClN3O2S.C27H20BrN3O4S/c1-34-19-9-4-16(5-10-19)25-24-21(20-12-17(28)6-11-22(20)30-24)13-23-26(33)31(27(35)32(23)25)14-15-2-7-18(29)8-3-15;1-35-18-9-4-14(5-10-18)24-23-20(19-12-16(28)6-11-21(19)29-23)13-22-25(32)30(27(36)31(22)24)17-7-2-15(3-8-17)26(33)34/h2-12,23,25,30H,13-14H2,1H3;2-12,22,24,29H,13H2,1H3,(H,33,34)
• InChIKey: BDJVCYHJPDQVAO-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 134.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.35
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid?

The IUPAC name of 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid (CID 157314170) is 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid.

What is the SMILES notation for 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid?

The canonical SMILES for 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid is COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(Cc4ccc(Cl)cc4)C(=S)N32)cc1.COc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(c4ccc(C(=O)O)cc4)C(=S)N32)cc1.

What is the InChIKey of 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid?

The InChIKey is BDJVCYHJPDQVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClN3O2S.C27H20BrN3O4S/c1-34-19-9-4-16(5-10-19)25-24-21(20-12-17(28)6-11-22(20)30-24)13-23-26(33)31(27(35)32(23)25)14-15-2-7-18(29)8-3-15;1-35-18-9-4-14(5-10-18)24-23-20(19-12-16(28)6-11-21(19)29-23)13-22-25(32)30(27(36)31(22)24)17-7-2-15(3-8-17)26(33)34/h2-12,23,25,30H,13-14H2,1H3;2-12,22,24,29H,13H2,1H3,(H,33,34).

What are the key properties of 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid?

4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid has a molecular weight of 1129.35 g/mol, XLogP of 11.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-13-[(4-chlorophenyl)methyl]-10-(4-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-[4-bromo-10-(4-methoxyphenyl)-14-oxo-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]benzoic acid is sourced from PubChem (CID 157314170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).