2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C31H29BrN4O — CID 4978747

About 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 4978747) has the molecular formula C31H29BrN4O and a molecular weight of 553.50 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

• Compound Name: 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
• PubChem CID: 4978747
• Molecular Formula: C31H29BrN4O
• Molecular Weight: 553.50 g/mol
• Exact Mass: 552.15
• IUPAC Name: 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
• SMILES: Cc1ccc(-n2c(NN=Cc3ccc(Br)cc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1
• InChI: InChI=1S/C31H29BrN4O/c1-21-9-15-25(16-10-21)36-29(37)27-28(34-30(36)35-33-20-22-11-13-24(32)14-12-22)26-8-4-3-7-23(26)19-31(27)17-5-2-6-18-31/h3-4,7-16,20H,2,5-6,17-19H2,1H3,(H,34,35)
• InChIKey: FJNFZXASDFLVQM-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The IUPAC name of 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 4978747) is 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

What is the SMILES notation for 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The canonical SMILES for 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is Cc1ccc(-n2c(NN=Cc3ccc(Br)cc3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1.

What is the InChIKey of 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

The InChIKey is FJNFZXASDFLVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN4O/c1-21-9-15-25(16-10-21)36-29(37)27-28(34-30(36)35-33-20-22-11-13-24(32)14-12-22)26-8-4-3-7-23(26)19-31(27)17-5-2-6-18-31/h3-4,7-16,20H,2,5-6,17-19H2,1H3,(H,34,35).

What are the key properties of 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?

2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 553.50 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-(4-methylphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 4978747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).