N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline

C36H25N5 — CID 137276701

About N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline

N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline (PubChem CID 137276701) has the molecular formula C36H25N5 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline.

Molecular Properties

• Compound Name: N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline
• PubChem CID: 137276701
• Molecular Formula: C36H25N5
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.21
• IUPAC Name: N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline
• SMILES: [H]/N=C1\C=C(c2cccnc2)C=C\C1=N\Nc1cccc(-c2c3ccccc3c(-c3cccnc3)c3ccccc23)c1
• InChI: InChI=1S/C36H25N5/c37-33-21-24(26-9-6-18-38-22-26)16-17-34(33)41-40-28-11-5-8-25(20-28)35-29-12-1-3-14-31(29)36(27-10-7-19-39-23-27)32-15-4-2-13-30(32)35/h1-23,37,40H/b37-33+,41-34-
• InChIKey: OCLQUQHYCSSVEF-GWXAOPGXSA-N
• XLogP: 8.56
• TPSA: 74.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline?

The IUPAC name of N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline (CID 137276701) is N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline.

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

The canonical SMILES for N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline is [H]/N=C1\C=C(c2cccnc2)C=C\C1=N\Nc1cccc(-c2c3ccccc3c(-c3cccnc3)c3ccccc23)c1.

What is the InChIKey of N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline?

The InChIKey is OCLQUQHYCSSVEF-GWXAOPGXSA-N. The full InChI is InChI=1S/C36H25N5/c37-33-21-24(26-9-6-18-38-22-26)16-17-34(33)41-40-28-11-5-8-25(20-28)35-29-12-1-3-14-31(29)36(27-10-7-19-39-23-27)32-15-4-2-13-30(32)35/h1-23,37,40H/b37-33+,41-34-.

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

N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline has a molecular weight of 527.63 g/mol, XLogP of 8.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline is sourced from PubChem (CID 137276701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).