9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine

C75H56N2 — CID 59766431

About 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine

9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine (PubChem CID 59766431) has the molecular formula C75H56N2 and a molecular weight of 985.29 g/mol. Its IUPAC name is 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine.

Molecular Properties

• Compound Name: 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine
• PubChem CID: 59766431
• Molecular Formula: C75H56N2
• Molecular Weight: 985.29 g/mol
• Exact Mass: 984.44
• IUPAC Name: 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine
• SMILES: Cc1ccc(-c2c3ccc(N(C4=CCC(c5ccccc5)C=C4)c4ccc(-c5ccccc5)cc4)cc3c(-c3ccccc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc23)cc1
• InChI: InChI=1S/C75H56N2/c1-53-27-29-63(30-28-53)75-71-50-48-68(76(64-39-31-58(32-40-64)54-17-7-2-8-18-54)65-41-33-59(34-42-65)55-19-9-3-10-20-55)51-72(71)74(62-25-15-6-16-26-62)70-49-47-69(52-73(70)75)77(66-43-35-60(36-44-66)56-21-11-4-12-22-56)67-45-37-61(38-46-67)57-23-13-5-14-24-57/h2-33,35-52,59H,34H2,1H3
• InChIKey: SKFZSOMZLRDEFQ-UHFFFAOYSA-N
• XLogP: 20.87
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.29
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine?

The IUPAC name of 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine (CID 59766431) is 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine.

What is the SMILES notation for 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine?

The canonical SMILES for 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine is Cc1ccc(-c2c3ccc(N(C4=CCC(c5ccccc5)C=C4)c4ccc(-c5ccccc5)cc4)cc3c(-c3ccccc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)cc23)cc1.

What is the InChIKey of 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine?

The InChIKey is SKFZSOMZLRDEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H56N2/c1-53-27-29-63(30-28-53)75-71-50-48-68(76(64-39-31-58(32-40-64)54-17-7-2-8-18-54)65-41-33-59(34-42-65)55-19-9-3-10-20-55)51-72(71)74(62-25-15-6-16-26-62)70-49-47-69(52-73(70)75)77(66-43-35-60(36-44-66)56-21-11-4-12-22-56)67-45-37-61(38-46-67)57-23-13-5-14-24-57/h2-33,35-52,59H,34H2,1H3.

What are the key properties of 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine?

9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine has a molecular weight of 985.29 g/mol, XLogP of 20.87, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine is sourced from PubChem (CID 59766431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).