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

C57H38N4 — CID 136629206

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

N-[(Z)-[6-imino-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline (PubChem CID 136629206) has the molecular formula C57H38N4 and a molecular weight of 778.96 g/mol. Its IUPAC name is N-[(Z)-[6-imino-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline.

Molecular Properties

• Compound Name: N-[(Z)-[6-imino-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline
• PubChem CID: 136629206
• Molecular Formula: C57H38N4
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.31
• IUPAC Name: N-[(Z)-[6-imino-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline
• SMILES: [H]/N=C1\C=C(c2c3ccccc3c(-c3ccccc3)c3ccccc23)C=C(c2c3ccccc3c(-c3ccccc3)c3ccccc23)\C1=N\Nc1ccc(-c2cccnc2)cc1
• InChI: InChI=1S/C57H38N4/c58-52-35-41(55-45-23-9-7-21-43(45)53(38-16-3-1-4-17-38)44-22-8-10-24-46(44)55)34-51(57(52)61-60-42-31-29-37(30-32-42)40-20-15-33-59-36-40)56-49-27-13-11-25-47(49)54(39-18-5-2-6-19-39)48-26-12-14-28-50(48)56/h1-36,58,60H/b58-52+,61-57-
• InChIKey: VYSUBYSGMCVZMQ-GFEVQNFFSA-N
• XLogP: 14.66
• TPSA: 61.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	14.66
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-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline?

The IUPAC name of N-[(Z)-[6-imino-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline (CID 136629206) is N-[(Z)-[6-imino-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline.

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

The canonical SMILES for N-[(Z)-[6-imino-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline is [H]/N=C1\C=C(c2c3ccccc3c(-c3ccccc3)c3ccccc23)C=C(c2c3ccccc3c(-c3ccccc3)c3ccccc23)\C1=N\Nc1ccc(-c2cccnc2)cc1.

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

The InChIKey is VYSUBYSGMCVZMQ-GFEVQNFFSA-N. The full InChI is InChI=1S/C57H38N4/c58-52-35-41(55-45-23-9-7-21-43(45)53(38-16-3-1-4-17-38)44-22-8-10-24-46(44)55)34-51(57(52)61-60-42-31-29-37(30-32-42)40-20-15-33-59-36-40)56-49-27-13-11-25-47(49)54(39-18-5-2-6-19-39)48-26-12-14-28-50(48)56/h1-36,58,60H/b58-52+,61-57-.

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

N-[(Z)-[6-imino-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline has a molecular weight of 778.96 g/mol, XLogP of 14.66, 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-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline is sourced from PubChem (CID 136629206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).