N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline

C41H28N4 — CID 172986328

About N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline

N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline (PubChem CID 172986328) has the molecular formula C41H28N4 and a molecular weight of 576.70 g/mol. Its IUPAC name is N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline.

Molecular Properties

• Compound Name: N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline
• PubChem CID: 172986328
• Molecular Formula: C41H28N4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.23
• IUPAC Name: N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline
• SMILES: [H]/N=C1\C=C(c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)C=C\C1=N\Nc1ccc(-c2ccncc2)cc1
• InChI: InChI=1S/C41H28N4/c42-38-26-30(18-21-39(38)45-44-31-19-16-27(17-20-31)28-22-24-43-25-23-28)40-34-11-3-5-13-36(34)41(37-14-6-4-12-35(37)40)33-15-7-9-29-8-1-2-10-32(29)33/h1-26,42,44H/b42-38+,45-39-
• InChIKey: VYNGZLLFAINJAC-LDOIWHRWSA-N
• XLogP: 10.32
• TPSA: 61.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	10.32
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-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline?

The IUPAC name of N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline (CID 172986328) is N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline.

What is the SMILES notation for N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline?

The canonical SMILES for N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline is [H]/N=C1\C=C(c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)C=C\C1=N\Nc1ccc(-c2ccncc2)cc1.

What is the InChIKey of N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline?

The InChIKey is VYNGZLLFAINJAC-LDOIWHRWSA-N. The full InChI is InChI=1S/C41H28N4/c42-38-26-30(18-21-39(38)45-44-31-19-16-27(17-20-31)28-22-24-43-25-23-28)40-34-11-3-5-13-36(34)41(37-14-6-4-12-35(37)40)33-15-7-9-29-8-1-2-10-32(29)33/h1-26,42,44H/b42-38+,45-39-.

What are the key properties of N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline?

N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline has a molecular weight of 576.70 g/mol, XLogP of 10.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline is sourced from PubChem (CID 172986328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).