2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile

C52H42N2 — CID 163956469

About 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile

2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile (PubChem CID 163956469) has the molecular formula C52H42N2 and a molecular weight of 694.92 g/mol. Its IUPAC name is 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile
• PubChem CID: 163956469
• Molecular Formula: C52H42N2
• Molecular Weight: 694.92 g/mol
• Exact Mass: 694.33
• IUPAC Name: 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile
• SMILES: CCn1c2ccc(-c3ccc(-c4c5ccc(C)cc5c(-c5ccc(-c6ccccc6)cc5)c5ccc(C)cc45)cc3)cc2c2cc(C(C)(C)C#N)ccc21
• InChI: InChI=1S/C52H42N2/c1-6-54-48-26-22-40(30-44(48)45-31-41(23-27-49(45)54)52(4,5)32-53)37-16-20-39(21-17-37)51-43-25-13-33(2)28-46(43)50(42-24-12-34(3)29-47(42)51)38-18-14-36(15-19-38)35-10-8-7-9-11-35/h7-31H,6H2,1-5H3
• InChIKey: SDUHBCXYRFPDNT-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 28.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.92
LogP ≤ 5	14.21
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 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile (CID 163956469) is 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile is CCn1c2ccc(-c3ccc(-c4c5ccc(C)cc5c(-c5ccc(-c6ccccc6)cc5)c5ccc(C)cc45)cc3)cc2c2cc(C(C)(C)C#N)ccc21.

What is the InChIKey of 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile?

The InChIKey is SDUHBCXYRFPDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N2/c1-6-54-48-26-22-40(30-44(48)45-31-41(23-27-49(45)54)52(4,5)32-53)37-16-20-39(21-17-37)51-43-25-13-33(2)28-46(43)50(42-24-12-34(3)29-47(42)51)38-18-14-36(15-19-38)35-10-8-7-9-11-35/h7-31H,6H2,1-5H3.

What are the key properties of 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile?

2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile has a molecular weight of 694.92 g/mol, XLogP of 14.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2,6-dimethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-9-ethylcarbazol-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 163956469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).