9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole

C66H46N2 — CID 58667656

About 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole

9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole (PubChem CID 58667656) has the molecular formula C66H46N2 and a molecular weight of 867.11 g/mol. Its IUPAC name is 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole
• PubChem CID: 58667656
• Molecular Formula: C66H46N2
• Molecular Weight: 867.11 g/mol
• Exact Mass: 866.37
• IUPAC Name: 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole
• SMILES: c1ccc(C2=C(c3ccc(-n4c5ccccc5c5ccccc54)cc3)C(c3ccccc3)C(c3ccccc3)C(c3ccc(-n4c5ccccc5c5ccccc54)cc3)=C2c2ccccc2)cc1
• InChI: InChI=1S/C66H46N2/c1-5-21-45(22-6-1)61-62(46-23-7-2-8-24-46)66(50-39-43-52(44-40-50)68-59-35-19-15-31-55(59)56-32-16-20-36-60(56)68)64(48-27-11-4-12-28-48)63(47-25-9-3-10-26-47)65(61)49-37-41-51(42-38-49)67-57-33-17-13-29-53(57)54-30-14-18-34-58(54)67/h1-44,61-62H
• InChIKey: LBWOHKBZXVOUHV-UHFFFAOYSA-N
• XLogP: 16.98
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.11
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole (CID 58667656) is 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole is c1ccc(C2=C(c3ccc(-n4c5ccccc5c5ccccc54)cc3)C(c3ccccc3)C(c3ccccc3)C(c3ccc(-n4c5ccccc5c5ccccc54)cc3)=C2c2ccccc2)cc1.

What is the InChIKey of 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole?

The InChIKey is LBWOHKBZXVOUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N2/c1-5-21-45(22-6-1)61-62(46-23-7-2-8-24-46)66(50-39-43-52(44-40-50)68-59-35-19-15-31-55(59)56-32-16-20-36-60(56)68)64(48-27-11-4-12-28-48)63(47-25-9-3-10-26-47)65(61)49-37-41-51(42-38-49)67-57-33-17-13-29-53(57)54-30-14-18-34-58(54)67/h1-44,61-62H.

What are the key properties of 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole?

9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole has a molecular weight of 867.11 g/mol, XLogP of 16.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylcyclohexa-1,3-dien-1-yl]phenyl]carbazole is sourced from PubChem (CID 58667656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).