4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile

C65H41N3 — CID 90336200

About 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile

4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile (PubChem CID 90336200) has the molecular formula C65H41N3 and a molecular weight of 864.06 g/mol. Its IUPAC name is 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
• PubChem CID: 90336200
• Molecular Formula: C65H41N3
• Molecular Weight: 864.06 g/mol
• Exact Mass: 863.33
• IUPAC Name: 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc(-c3ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C65H41N3/c66-42-43-28-33-49(34-29-43)67(51-37-39-63-60(41-51)54-22-10-11-27-62(54)68(63)48-18-2-1-3-19-48)50-35-30-44(31-36-50)47-32-38-59-61(40-47)65(56-26-13-17-46-15-5-7-21-53(46)56)58-24-9-8-23-57(58)64(59)55-25-12-16-45-14-4-6-20-52(45)55/h1-41H
• InChIKey: FOTTUZBNLZGODM-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.06
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile?

The IUPAC name of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile (CID 90336200) is 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile.

What is the SMILES notation for 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile?

The canonical SMILES for 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile is N#Cc1ccc(N(c2ccc(-c3ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile?

The InChIKey is FOTTUZBNLZGODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N3/c66-42-43-28-33-49(34-29-43)67(51-37-39-63-60(41-51)54-22-10-11-27-62(54)68(63)48-18-2-1-3-19-48)50-35-30-44(31-36-50)47-32-38-59-61(40-47)65(56-26-13-17-46-15-5-7-21-53(46)56)58-24-9-8-23-57(58)64(59)55-25-12-16-45-14-4-6-20-52(45)55/h1-41H.

What are the key properties of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile?

4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile has a molecular weight of 864.06 g/mol, XLogP of 17.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile is sourced from PubChem (CID 90336200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).