N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine

C53H36N2O — CID 163930390

About N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine

N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine (PubChem CID 163930390) has the molecular formula C53H36N2O and a molecular weight of 716.88 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine
• PubChem CID: 163930390
• Molecular Formula: C53H36N2O
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.28
• IUPAC Name: N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc4[nH]c5cc(N(c6ccc7c(c6)oc6ccccc67)c6cc7ccccc7c7ccccc67)ccc5c4c3)ccc21
• InChI: InChI=1S/C53H36N2O/c1-53(2)46-17-9-7-14-39(46)44-27-32(19-25-47(44)53)33-20-26-48-45(28-33)40-23-21-35(30-49(40)54-48)55(36-22-24-43-42-16-8-10-18-51(42)56-52(43)31-36)50-29-34-11-3-4-12-37(34)38-13-5-6-15-41(38)50/h3-31,54H,1-2H3
• InChIKey: RIEPOEFHIBAQGZ-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 32.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine?

The IUPAC name of N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine (CID 163930390) is N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine.

What is the SMILES notation for N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine?

The canonical SMILES for N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine is CC1(C)c2ccccc2-c2cc(-c3ccc4[nH]c5cc(N(c6ccc7c(c6)oc6ccccc67)c6cc7ccccc7c7ccccc67)ccc5c4c3)ccc21.

What is the InChIKey of N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine?

The InChIKey is RIEPOEFHIBAQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2O/c1-53(2)46-17-9-7-14-39(46)44-27-32(19-25-47(44)53)33-20-26-48-45(28-33)40-23-21-35(30-49(40)54-48)55(36-22-24-43-42-16-8-10-18-51(42)56-52(43)31-36)50-29-34-11-3-4-12-37(34)38-13-5-6-15-41(38)50/h3-31,54H,1-2H3.

What are the key properties of N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine?

N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine has a molecular weight of 716.88 g/mol, XLogP of 14.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-3-yl-6-(9,9-dimethylfluoren-3-yl)-N-phenanthren-9-yl-9H-carbazol-2-amine is sourced from PubChem (CID 163930390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).