N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline

C72H50N2O — CID 76816270

About N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline

N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 76816270) has the molecular formula C72H50N2O and a molecular weight of 959.21 g/mol. Its IUPAC name is N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 76816270
• Molecular Formula: C72H50N2O
• Molecular Weight: 959.21 g/mol
• Exact Mass: 958.39
• IUPAC Name: N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• SMILES: C=CC(=CC=Cc1ccc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6cccc7c6oc6ccccc67)ccc54)cc3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C72H50N2O/c1-2-51(52-16-5-3-6-17-52)20-13-15-50-27-40-60(41-28-50)73(61-42-33-56(34-43-61)55-31-29-54(30-32-55)53-18-7-4-8-19-53)62-44-35-57(36-45-62)58-37-46-63(47-38-58)74-69-25-11-9-21-65(69)68-49-59(39-48-70(68)74)64-23-14-24-67-66-22-10-12-26-71(66)75-72(64)67/h2-49H,1H2
• InChIKey: CAIANBUHVQGOBY-UHFFFAOYSA-N
• XLogP: 20.10
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.21
LogP ≤ 5	20.10
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-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 76816270) is N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

What is the SMILES notation for N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The canonical SMILES for N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline is C=CC(=CC=Cc1ccc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6cccc7c6oc6ccccc67)ccc54)cc3)cc2)cc1)c1ccccc1.

What is the InChIKey of N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The InChIKey is CAIANBUHVQGOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N2O/c1-2-51(52-16-5-3-6-17-52)20-13-15-50-27-40-60(41-28-50)73(61-42-33-56(34-43-61)55-31-29-54(30-32-55)53-18-7-4-8-19-53)62-44-35-57(36-45-62)58-37-46-63(47-38-58)74-69-25-11-9-21-65(69)68-49-59(39-48-70(68)74)64-23-14-24-67-66-22-10-12-26-71(66)75-72(64)67/h2-49H,1H2.

What are the key properties of N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 959.21 g/mol, XLogP of 20.10, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]phenyl]-4-(4-phenylhexa-1,3,5-trienyl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 76816270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).