9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine

C50H51N — CID 58250959

About 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine

9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine (PubChem CID 58250959) has the molecular formula C50H51N and a molecular weight of 665.97 g/mol. Its IUPAC name is 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine
• PubChem CID: 58250959
• Molecular Formula: C50H51N
• Molecular Weight: 665.97 g/mol
• Exact Mass: 665.40
• IUPAC Name: 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine
• SMILES: CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(Nc3ccc(-c4ccc5c6ccc(C)cc6c6ccccc6c5c4)cc3)cc21
• InChI: InChI=1S/C50H51N/c1-4-6-8-14-30-50(31-15-9-7-5-2)48-19-13-12-18-44(48)45-29-26-39(34-49(45)50)51-38-24-21-36(22-25-38)37-23-28-43-42-27-20-35(3)32-46(42)40-16-10-11-17-41(40)47(43)33-37/h10-13,16-29,32-34,51H,4-9,14-15,30-31H2,1-3H3
• InChIKey: IHGREBAGUJGXED-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.97
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine?

The IUPAC name of 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine (CID 58250959) is 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine.

What is the SMILES notation for 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine?

The canonical SMILES for 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(Nc3ccc(-c4ccc5c6ccc(C)cc6c6ccccc6c5c4)cc3)cc21.

What is the InChIKey of 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine?

The InChIKey is IHGREBAGUJGXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51N/c1-4-6-8-14-30-50(31-15-9-7-5-2)48-19-13-12-18-44(48)45-29-26-39(34-49(45)50)51-38-24-21-36(22-25-38)37-23-28-43-42-27-20-35(3)32-46(42)40-16-10-11-17-41(40)47(43)33-37/h10-13,16-29,32-34,51H,4-9,14-15,30-31H2,1-3H3.

What are the key properties of 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine?

9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine has a molecular weight of 665.97 g/mol, XLogP of 15.07, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dihexyl-N-[4-(7-methyltriphenylen-2-yl)phenyl]fluoren-2-amine is sourced from PubChem (CID 58250959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).