[6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium

C38H29N4+ — CID 163762538

About [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium

[6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium (PubChem CID 163762538) has the molecular formula C38H29N4+ and a molecular weight of 541.68 g/mol. Its IUPAC name is [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium.

Molecular Properties

• Compound Name: [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium
• PubChem CID: 163762538
• Molecular Formula: C38H29N4+
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.24
• IUPAC Name: [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium
• SMILES: [H]/N=C1\C=C(c2ccnc(C)c2)C=CC1=[NH+]Nc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1
• InChI: InChI=1S/C38H28N4/c1-25-23-29(21-22-40-25)28-17-20-36(35(39)24-28)42-41-30-18-15-27(16-19-30)38-33-13-7-5-11-31(33)37(26-9-3-2-4-10-26)32-12-6-8-14-34(32)38/h2-24,39,41H,1H3/p+1/b39-35+,42-36?
• InChIKey: LZKVUMZEOGJPPV-QQHULZFUSA-O
• XLogP: 7.55
• TPSA: 62.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium?

The IUPAC name of [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium (CID 163762538) is [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium.

What is the SMILES notation for [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium?

The canonical SMILES for [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium is [H]/N=C1\C=C(c2ccnc(C)c2)C=CC1=[NH+]Nc1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.

What is the InChIKey of [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium?

The InChIKey is LZKVUMZEOGJPPV-QQHULZFUSA-O. The full InChI is InChI=1S/C38H28N4/c1-25-23-29(21-22-40-25)28-17-20-36(35(39)24-28)42-41-30-18-15-27(16-19-30)38-33-13-7-5-11-31(33)37(26-9-3-2-4-10-26)32-12-6-8-14-34(32)38/h2-24,39,41H,1H3/p+1/b39-35+,42-36?.

What are the key properties of [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium?

[6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium has a molecular weight of 541.68 g/mol, XLogP of 7.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-imino-4-(2-methyl-4-pyridinyl)cyclohexa-2,4-dien-1-ylidene]-[4-(10-phenylanthracen-9-yl)anilino]azanium is sourced from PubChem (CID 163762538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).