N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline

C49H34N4 — CID 137143696

About N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline

N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline (PubChem CID 137143696) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline.

Molecular Properties

• Compound Name: N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline
• PubChem CID: 137143696
• Molecular Formula: C49H34N4
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.28
• IUPAC Name: N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline
• SMILES: [H]/N=C1/C(c2ccc(-c3cccc4ccccc34)cc2)=CC(c2ccc(-c3cccc4ccccc34)cc2)=C/C1=N/Nc1cccc(-c2ccncc2)c1
• InChI: InChI=1S/C49H34N4/c50-49-47(39-24-22-38(23-25-39)46-17-7-11-36-9-2-4-15-44(36)46)31-41(32-48(49)53-52-42-13-5-12-40(30-42)34-26-28-51-29-27-34)33-18-20-37(21-19-33)45-16-6-10-35-8-1-3-14-43(35)45/h1-32,50,52H/b50-49-,53-48-
• InChIKey: JKVBRHVSCSXDBJ-LCGPAKBBSA-N
• XLogP: 12.36
• TPSA: 61.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'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 N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline?

The IUPAC name of N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline (CID 137143696) is N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline.

What is the SMILES notation for N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline?

The canonical SMILES for N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline is [H]/N=C1/C(c2ccc(-c3cccc4ccccc34)cc2)=CC(c2ccc(-c3cccc4ccccc34)cc2)=C/C1=N/Nc1cccc(-c2ccncc2)c1.

What is the InChIKey of N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline?

The InChIKey is JKVBRHVSCSXDBJ-LCGPAKBBSA-N. The full InChI is InChI=1S/C49H34N4/c50-49-47(39-24-22-38(23-25-39)46-17-7-11-36-9-2-4-15-44(36)46)31-41(32-48(49)53-52-42-13-5-12-40(30-42)34-26-28-51-29-27-34)33-18-20-37(21-19-33)45-16-6-10-35-8-1-3-14-43(35)45/h1-32,50,52H/b50-49-,53-48-.

What are the key properties of N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline?

N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline has a molecular weight of 678.84 g/mol, XLogP of 12.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[6-imino-3,5-bis(4-naphthalen-1-ylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-4-ylaniline is sourced from PubChem (CID 137143696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).