N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline

C66H47N3 — CID 76816177

About N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 76816177) has the molecular formula C66H47N3 and a molecular weight of 882.12 g/mol. Its IUPAC name is N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 76816177
• Molecular Formula: C66H47N3
• Molecular Weight: 882.12 g/mol
• Exact Mass: 881.38
• IUPAC Name: N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline
• SMILES: C=C(C=CC(=C)N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C66H47N3/c1-46(25-26-47(2)67(55-36-31-51(32-37-55)49-15-5-3-6-16-49)56-38-33-52(34-39-56)50-17-7-4-8-18-50)48-27-29-53(30-28-48)54-35-44-66-62(45-54)61-21-11-14-24-65(61)69(66)58-42-40-57(41-43-58)68-63-22-12-9-19-59(63)60-20-10-13-23-64(60)68/h3-45H,1-2H2
• InChIKey: VBWWQXOYEFMMAK-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.12
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 76816177) is N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline is C=C(C=CC(=C)N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is VBWWQXOYEFMMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47N3/c1-46(25-26-47(2)67(55-36-31-51(32-37-55)49-15-5-3-6-16-49)56-38-33-52(34-39-56)50-17-7-4-8-18-50)48-27-29-53(30-28-48)54-35-44-66-62(45-54)61-21-11-14-24-65(61)69(66)58-42-40-57(41-43-58)68-63-22-12-9-19-59(63)60-20-10-13-23-64(60)68/h3-45H,1-2H2.

What are the key properties of N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline?

N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 882.12 g/mol, XLogP of 17.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]phenyl]hexa-1,3,5-trien-2-yl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 76816177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).