5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline

C41H30N4 — CID 163658678

About 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline

5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline (PubChem CID 163658678) has the molecular formula C41H30N4 and a molecular weight of 578.72 g/mol. Its IUPAC name is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline.

Molecular Properties

• Compound Name: 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline
• PubChem CID: 163658678
• Molecular Formula: C41H30N4
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.25
• IUPAC Name: 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline
• SMILES: Nc1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)ccc1/N=N/C1C=CC(c2cccnc2)=CC1
• InChI: InChI=1S/C41H30N4/c42-38-25-31(19-22-39(38)45-44-33-20-17-28(18-21-33)32-10-7-23-43-26-32)41-36-13-5-3-11-34(36)40(35-12-4-6-14-37(35)41)30-16-15-27-8-1-2-9-29(27)24-30/h1-20,22-26,33H,21,42H2/b45-44+
• InChIKey: LBJZNYNBLXJFKU-JQOKOOLQSA-N
• XLogP: 10.95
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline?

The IUPAC name of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline (CID 163658678) is 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline.

What is the SMILES notation for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline?

The canonical SMILES for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline is Nc1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)ccc1/N=N/C1C=CC(c2cccnc2)=CC1.

What is the InChIKey of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline?

The InChIKey is LBJZNYNBLXJFKU-JQOKOOLQSA-N. The full InChI is InChI=1S/C41H30N4/c42-38-25-31(19-22-39(38)45-44-33-20-17-28(18-21-33)32-10-7-23-43-26-32)41-36-13-5-3-11-34(36)40(35-12-4-6-14-37(35)41)30-16-15-27-8-1-2-9-29(27)24-30/h1-20,22-26,33H,21,42H2/b45-44+.

What are the key properties of 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline?

5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline has a molecular weight of 578.72 g/mol, XLogP of 10.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-naphthalen-2-ylanthracen-9-yl)-2-[(4-pyridin-3-ylcyclohexa-2,4-dien-1-yl)diazenyl]aniline is sourced from PubChem (CID 163658678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).