N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine

C₅₄H₃₆N₂OS — CID 156520991

About N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine

N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine (PubChem CID 156520991) has the molecular formula C₅₄H₃₆N₂OS and a molecular weight of 760.96 g/mol. Its IUPAC name is N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine.

Molecular Properties

• Compound Name: N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine
• PubChem CID: 156520991
• Molecular Formula: C₅₄H₃₆N₂OS
• Molecular Weight: 760.96 g/mol
• Exact Mass: 760.25
• IUPAC Name: N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine
• SMILES: C1=c2oc3cccc(N(c4ccccc4)c4ccc(-c5cc(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)cc6c5sc5ccccc56)cc4)c3c2=CCC1
• InChI: InChI=1S/C54H36N2OS/c1-3-14-35(15-4-1)37-28-31-42-41-18-7-10-21-47(41)56(49(42)32-37)40-33-45(54-46(34-40)43-19-9-12-25-52(43)58-54)36-26-29-39(30-27-36)55(38-16-5-2-6-17-38)48-22-13-24-51-53(48)44-20-8-11-23-50(44)57-51/h1-7,9-10,12-34H,8,11H2
• InChIKey: FRXIGYCYIATBEM-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.96
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine?

The IUPAC name of N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine (CID 156520991) is N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine.

What is the SMILES notation for N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine?

The canonical SMILES for N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine is C1=c2oc3cccc(N(c4ccccc4)c4ccc(-c5cc(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)cc6c5sc5ccccc56)cc4)c3c2=CCC1.

What is the InChIKey of N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine?

The InChIKey is FRXIGYCYIATBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2OS/c1-3-14-35(15-4-1)37-28-31-42-41-18-7-10-21-47(41)56(49(42)32-37)40-33-45(54-46(34-40)43-19-9-12-25-52(43)58-54)36-26-29-39(30-27-36)55(38-16-5-2-6-17-38)48-22-13-24-51-53(48)44-20-8-11-23-50(44)57-51/h1-7,9-10,12-34H,8,11H2.

What are the key properties of N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine?

N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine has a molecular weight of 760.96 g/mol, XLogP of 14.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[4-[2-(2-phenylcarbazol-9-yl)dibenzothiophen-4-yl]phenyl]-7,8-dihydrodibenzofuran-1-amine is sourced from PubChem (CID 156520991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156520991 — identifiers, structure, computed properties (public domain)

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