N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine

C65H41N3O — CID 140728916

About N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine

N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine (PubChem CID 140728916) has the molecular formula C65H41N3O and a molecular weight of 880.06 g/mol. Its IUPAC name is N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine.

Molecular Properties

• Compound Name: N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
• PubChem CID: 140728916
• Molecular Formula: C65H41N3O
• Molecular Weight: 880.06 g/mol
• Exact Mass: 879.32
• IUPAC Name: N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3ccc(-c4cc(-c5cccc(-c6cccc(N(c7ccccc7)c7ccc8ccccc8c7)c6)c5)cc(-c5cccc6c5oc5ccccc56)c4)cc32)cc1
• InChI: InChI=1S/C65H41N3O/c1-66-52-30-33-54(34-31-52)68-62-26-9-7-22-58(62)59-35-29-48(42-63(59)68)50-37-49(38-51(39-50)57-24-13-25-61-60-23-8-10-27-64(60)69-65(57)61)45-17-11-16-44(36-45)47-18-12-21-55(41-47)67(53-19-3-2-4-20-53)56-32-28-43-14-5-6-15-46(43)40-56/h2-42H
• InChIKey: HATBGRNSTDAZDM-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 25.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.06
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine?

The IUPAC name of N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine (CID 140728916) is N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine.

What is the SMILES notation for N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine?

The canonical SMILES for N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine is [C-]#[N+]c1ccc(-n2c3ccccc3c3ccc(-c4cc(-c5cccc(-c6cccc(N(c7ccccc7)c7ccc8ccccc8c7)c6)c5)cc(-c5cccc6c5oc5ccccc56)c4)cc32)cc1.

What is the InChIKey of N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine?

The InChIKey is HATBGRNSTDAZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N3O/c1-66-52-30-33-54(34-31-52)68-62-26-9-7-22-58(62)59-35-29-48(42-63(59)68)50-37-49(38-51(39-50)57-24-13-25-61-60-23-8-10-27-64(60)69-65(57)61)45-17-11-16-44(36-45)47-18-12-21-55(41-47)67(53-19-3-2-4-20-53)56-32-28-43-14-5-6-15-46(43)40-56/h2-42H.

What are the key properties of N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine?

N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine has a molecular weight of 880.06 g/mol, XLogP of 18.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[3-dibenzofuran-4-yl-5-[9-(4-isocyanophenyl)carbazol-2-yl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine is sourced from PubChem (CID 140728916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).