[[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium

C41H29N4+ — CID 163911777

About [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium

[[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium (PubChem CID 163911777) has the molecular formula C41H29N4+ and a molecular weight of 577.71 g/mol. Its IUPAC name is [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium.

Molecular Properties

• Compound Name: [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium
• PubChem CID: 163911777
• Molecular Formula: C41H29N4+
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.24
• IUPAC Name: [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium
• SMILES: [H]/N=C1/C=C(c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)C=CC1=N[NH2+]c1cccc(-c2ccncc2)c1
• InChI: InChI=1S/C41H28N4/c42-38-26-32(18-19-39(38)45-44-33-11-7-10-30(25-33)28-20-22-43-23-21-28)41-36-14-5-3-12-34(36)40(35-13-4-6-15-37(35)41)31-17-16-27-8-1-2-9-29(27)24-31/h1-26,42,44H/p+1/b42-38-,45-39?
• InChIKey: QSTBJFPSNDPVQJ-RENYRFOESA-O
• XLogP: 9.10
• TPSA: 65.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium?

The IUPAC name of [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium (CID 163911777) is [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium.

What is the SMILES notation for [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium?

The canonical SMILES for [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium is [H]/N=C1/C=C(c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)C=CC1=N[NH2+]c1cccc(-c2ccncc2)c1.

What is the InChIKey of [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium?

The InChIKey is QSTBJFPSNDPVQJ-RENYRFOESA-O. The full InChI is InChI=1S/C41H28N4/c42-38-26-32(18-19-39(38)45-44-33-11-7-10-30(25-33)28-20-22-43-23-21-28)41-36-14-5-3-12-34(36)40(35-13-4-6-15-37(35)41)31-17-16-27-8-1-2-9-29(27)24-31/h1-26,42,44H/p+1/b42-38-,45-39?.

What are the key properties of [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium?

[[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium has a molecular weight of 577.71 g/mol, XLogP of 9.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium is sourced from PubChem (CID 163911777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).