N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline

C43H30N4 — CID 172987066

About N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline

N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline (PubChem CID 172987066) has the molecular formula C43H30N4 and a molecular weight of 602.74 g/mol. Its IUPAC name is N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline.

Molecular Properties

• Compound Name: N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline
• PubChem CID: 172987066
• Molecular Formula: C43H30N4
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.25
• IUPAC Name: N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline
• SMILES: [H]/N=C1\C=C(c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)C=C\C1=N\Nc1cccc(-c2cccnc2)c1
• InChI: InChI=1S/C43H30N4/c44-40-27-32(22-23-41(40)47-46-35-17-9-14-31(26-35)34-16-10-24-45-28-34)30-13-8-15-33(25-30)43-38-20-6-4-18-36(38)42(29-11-2-1-3-12-29)37-19-5-7-21-39(37)43/h1-28,44,46H/b44-40+,47-41-
• InChIKey: DTLQADMDECQNSN-KSLJUDAVSA-N
• XLogP: 10.83
• TPSA: 61.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	10.83
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-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline?

The IUPAC name of N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline (CID 172987066) is N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline.

What is the SMILES notation for N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline?

The canonical SMILES for N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline is [H]/N=C1\C=C(c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)C=C\C1=N\Nc1cccc(-c2cccnc2)c1.

What is the InChIKey of N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline?

The InChIKey is DTLQADMDECQNSN-KSLJUDAVSA-N. The full InChI is InChI=1S/C43H30N4/c44-40-27-32(22-23-41(40)47-46-35-17-9-14-31(26-35)34-16-10-24-45-28-34)30-13-8-15-33(25-30)43-38-20-6-4-18-36(38)42(29-11-2-1-3-12-29)37-19-5-7-21-39(37)43/h1-28,44,46H/b44-40+,47-41-.

What are the key properties of N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline?

N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline has a molecular weight of 602.74 g/mol, XLogP of 10.83, 6 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-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline is sourced from PubChem (CID 172987066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).