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

C57H38N4 — CID 148613161

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

N-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline (PubChem CID 148613161) has the molecular formula C57H38N4 and a molecular weight of 778.96 g/mol. Its IUPAC name is N-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline.

Molecular Properties

• Compound Name: N-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline
• PubChem CID: 148613161
• Molecular Formula: C57H38N4
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.31
• IUPAC Name: N-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline
• SMILES: [H]/N=C1/C=C(c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)C=CC1=NNc1ccc(-c2c3ccccc3c(-c3cccnc3)c3ccccc23)cc1
• InChI: InChI=1S/C57H38N4/c58-52-35-41(40-27-31-50-51(34-40)56(38-16-5-2-6-17-38)47-22-10-7-19-44(47)54(50)37-14-3-1-4-15-37)28-32-53(52)61-60-43-29-25-39(26-30-43)55-45-20-8-11-23-48(45)57(42-18-13-33-59-36-42)49-24-12-9-21-46(49)55/h1-36,58,60H/b58-52-,61-53?
• InChIKey: NETUKECXPYNVGE-KGRPZCAASA-N
• XLogP: 14.80
• 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	14.80
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-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline?

The IUPAC name of N-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline (CID 148613161) is N-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline.

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

The canonical SMILES for N-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline is [H]/N=C1/C=C(c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)C=CC1=NNc1ccc(-c2c3ccccc3c(-c3cccnc3)c3ccccc23)cc1.

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

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

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

N-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline has a molecular weight of 778.96 g/mol, XLogP of 14.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline is sourced from PubChem (CID 148613161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).