4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C28H30BrN3OS — CID 59767088

About 4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-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 59767088) has the molecular formula C28H30BrN3OS and a molecular weight of 536.54 g/mol. Its IUPAC name is 4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-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: 4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-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: 59767088
• Molecular Formula: C28H30BrN3OS
• Molecular Weight: 536.54 g/mol
• Exact Mass: 535.13
• IUPAC Name: 4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
• SMILES: CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CCCCC4)C(=S)N32)cc1
• InChI: InChI=1S/C28H30BrN3OS/c1-16(2)17-8-10-18(11-9-17)26-25-22(21-14-19(29)12-13-23(21)30-25)15-24-27(33)31(28(34)32(24)26)20-6-4-3-5-7-20/h8-14,16,20,24,26,30H,3-7,15H2,1-2H3
• InChIKey: QTXJWKVADOKWRC-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-cyclohexyl-10-(4-propan-2-ylphenyl)-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 4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 59767088) is 4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-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 4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-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 4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is CC(C)c1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C4CCCCC4)C(=S)N32)cc1.

What is the InChIKey of 4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-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 QTXJWKVADOKWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3OS/c1-16(2)17-8-10-18(11-9-17)26-25-22(21-14-19(29)12-13-23(21)30-25)15-24-27(33)31(28(34)32(24)26)20-6-4-3-5-7-20/h8-14,16,20,24,26,30H,3-7,15H2,1-2H3.

What are the key properties of 4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-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 536.54 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-13-cyclohexyl-10-(4-propan-2-ylphenyl)-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 59767088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).