N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine

C56H40N2 — CID 58384057

About N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine

N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine (PubChem CID 58384057) has the molecular formula C56H40N2 and a molecular weight of 740.95 g/mol. Its IUPAC name is N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine.

Molecular Properties

• Compound Name: N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine
• PubChem CID: 58384057
• Molecular Formula: C56H40N2
• Molecular Weight: 740.95 g/mol
• Exact Mass: 740.32
• IUPAC Name: N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine
• SMILES: Cc1ccc2c(c1)c1cc(N(c3cccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)c3ccc4ccc5cccc6ccc3c4c56)ccc1n2-c1ccccc1
• InChI: InChI=1S/C56H40N2/c1-35-19-28-52-47(31-35)48-34-43(25-30-53(48)58(52)41-14-5-4-6-15-41)57(51-29-24-38-21-20-36-11-9-12-37-22-27-46(51)55(38)54(36)37)42-16-10-13-39(32-42)40-23-26-45-44-17-7-8-18-49(44)56(2,3)50(45)33-40/h4-34H,1-3H3
• InChIKey: CIURAOVBRCSTIY-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.95
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
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-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine?

The IUPAC name of N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine (CID 58384057) is N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine.

What is the SMILES notation for N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine?

The canonical SMILES for N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine is Cc1ccc2c(c1)c1cc(N(c3cccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)c3ccc4ccc5cccc6ccc3c4c56)ccc1n2-c1ccccc1.

What is the InChIKey of N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine?

The InChIKey is CIURAOVBRCSTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2/c1-35-19-28-52-47(31-35)48-34-43(25-30-53(48)58(52)41-14-5-4-6-15-41)57(51-29-24-38-21-20-36-11-9-12-37-22-27-46(51)55(38)54(36)37)42-16-10-13-39(32-42)40-23-26-45-44-17-7-8-18-49(44)56(2,3)50(45)33-40/h4-34H,1-3H3.

What are the key properties of N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine?

N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine has a molecular weight of 740.95 g/mol, XLogP of 15.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-6-methyl-9-phenyl-N-pyren-1-ylcarbazol-3-amine is sourced from PubChem (CID 58384057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).