N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide

C34H24N4O3 — CID 98114973

About N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide

N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide (PubChem CID 98114973) has the molecular formula C34H24N4O3 and a molecular weight of 536.59 g/mol. Its IUPAC name is N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
• PubChem CID: 98114973
• Molecular Formula: C34H24N4O3
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.18
• IUPAC Name: N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
• SMILES: O=C(N/N=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C34H24N4O3/c39-34(28-16-15-24-9-7-8-14-27(24)21-28)36-35-23-29-22-32(25-10-3-1-4-11-25)37(33(29)26-12-5-2-6-13-26)30-17-19-31(20-18-30)38(40)41/h1-23H,(H,36,39)/b35-23-
• InChIKey: CTXOKSOAYJVKGE-NHYZDEDTSA-N
• XLogP: 7.64
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?

The IUPAC name of N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide (CID 98114973) is N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide.

What is the SMILES notation for N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?

The canonical SMILES for N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide is O=C(N/N=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1)c1ccc2ccccc2c1.

What is the InChIKey of N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?

The InChIKey is CTXOKSOAYJVKGE-NHYZDEDTSA-N. The full InChI is InChI=1S/C34H24N4O3/c39-34(28-16-15-24-9-7-8-14-27(24)21-28)36-35-23-29-22-32(25-10-3-1-4-11-25)37(33(29)26-12-5-2-6-13-26)30-17-19-31(20-18-30)38(40)41/h1-23H,(H,36,39)/b35-23-.

What are the key properties of N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?

N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide is sourced from PubChem (CID 98114973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).