[[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate

C39H31BrN2O4S — CID 76562867

About [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate

[[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 76562867) has the molecular formula C39H31BrN2O4S and a molecular weight of 703.66 g/mol. Its IUPAC name is [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate
• PubChem CID: 76562867
• Molecular Formula: C39H31BrN2O4S
• Molecular Weight: 703.66 g/mol
• Exact Mass: 702.12
• IUPAC Name: [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate
• SMILES: CCn1c2ccc(C(=O)C(CCSc3ccc(Br)cc3)=NOC(C)=O)cc2c2cc(C(=O)c3ccc(-c4ccccc4)cc3)ccc21
• InChI: InChI=1S/C39H31BrN2O4S/c1-3-42-36-19-13-29(38(44)28-11-9-27(10-12-28)26-7-5-4-6-8-26)23-33(36)34-24-30(14-20-37(34)42)39(45)35(41-46-25(2)43)21-22-47-32-17-15-31(40)16-18-32/h4-20,23-24H,3,21-22H2,1-2H3
• InChIKey: HILNKYUUMRLLJM-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 77.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.66
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

The IUPAC name of [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate (CID 76562867) is [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate.

What is the SMILES notation for [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

The canonical SMILES for [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)C(CCSc3ccc(Br)cc3)=NOC(C)=O)cc2c2cc(C(=O)c3ccc(-c4ccccc4)cc3)ccc21.

What is the InChIKey of [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

The InChIKey is HILNKYUUMRLLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31BrN2O4S/c1-3-42-36-19-13-29(38(44)28-11-9-27(10-12-28)26-7-5-4-6-8-26)23-33(36)34-24-30(14-20-37(34)42)39(45)35(41-46-25(2)43)21-22-47-32-17-15-31(40)16-18-32/h4-20,23-24H,3,21-22H2,1-2H3.

What are the key properties of [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?

[[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 703.66 g/mol, XLogP of 9.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(4-bromophenyl)sulfanyl-1-[9-ethyl-6-(4-phenylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 76562867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).