N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine

C59H41N — CID 171453100

About N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine

N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine (PubChem CID 171453100) has the molecular formula C59H41N and a molecular weight of 763.98 g/mol. Its IUPAC name is N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine.

Molecular Properties

• Compound Name: N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine
• PubChem CID: 171453100
• Molecular Formula: C59H41N
• Molecular Weight: 763.98 g/mol
• Exact Mass: 763.32
• IUPAC Name: N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine
• SMILES: CC1(c2ccccc2)c2ccccc2-c2cc(N(c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)c3cc4ccccc4c4ccccc34)ccc21
• InChI: InChI=1S/C59H41N/c1-58(41-21-5-2-6-22-41)51-32-17-15-29-47(51)50-39-44(36-37-52(50)58)60(56-38-40-20-11-12-27-45(40)46-28-13-14-30-48(46)56)55-35-19-34-54-57(55)49-31-16-18-33-53(49)59(54,42-23-7-3-8-24-42)43-25-9-4-10-26-43/h2-39H,1H3
• InChIKey: CEPBHLLVAOCEHO-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.98
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine?

The IUPAC name of N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine (CID 171453100) is N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine.

What is the SMILES notation for N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine?

The canonical SMILES for N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine is CC1(c2ccccc2)c2ccccc2-c2cc(N(c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)c3cc4ccccc4c4ccccc34)ccc21.

What is the InChIKey of N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine?

The InChIKey is CEPBHLLVAOCEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41N/c1-58(41-21-5-2-6-22-41)51-32-17-15-29-47(51)50-39-44(36-37-52(50)58)60(56-38-40-20-11-12-27-45(40)46-28-13-14-30-48(46)56)55-35-19-34-54-57(55)49-31-16-18-33-53(49)59(54,42-23-7-3-8-24-42)43-25-9-4-10-26-43/h2-39H,1H3.

What are the key properties of N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine?

N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine has a molecular weight of 763.98 g/mol, XLogP of 15.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-diphenylfluoren-4-yl)-N-(9-methyl-9-phenylfluoren-3-yl)phenanthren-9-amine is sourced from PubChem (CID 171453100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).