9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine

C66H78N2 — CID 71010232

About 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine

9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine (PubChem CID 71010232) has the molecular formula C66H78N2 and a molecular weight of 899.36 g/mol. Its IUPAC name is 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine
• PubChem CID: 71010232
• Molecular Formula: C66H78N2
• Molecular Weight: 899.36 g/mol
• Exact Mass: 898.62
• IUPAC Name: 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine
• SMILES: CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3ccc(-c4cccc(-c5ccc(C(CC)(CC)N(c6ccccc6)c6ccccc6)cc5)c4)cc3)C(C)(CC)CC)cc21
• InChI: InChI=1S/C66H78N2/c1-8-14-16-26-47-65(48-27-17-15-9-2)62-36-25-24-35-60(62)61-46-45-59(50-63(61)65)67(64(7,10-3)11-4)58-43-39-52(40-44-58)54-30-28-29-53(49-54)51-37-41-55(42-38-51)66(12-5,13-6)68(56-31-20-18-21-32-56)57-33-22-19-23-34-57/h18-25,28-46,49-50H,8-17,26-27,47-48H2,1-7H3
• InChIKey: WVMKZPGITSLMFG-UHFFFAOYSA-N
• XLogP: 19.80
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.36
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine?

The IUPAC name of 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine (CID 71010232) is 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine.

What is the SMILES notation for 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine?

The canonical SMILES for 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3ccc(-c4cccc(-c5ccc(C(CC)(CC)N(c6ccccc6)c6ccccc6)cc5)c4)cc3)C(C)(CC)CC)cc21.

What is the InChIKey of 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine?

The InChIKey is WVMKZPGITSLMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78N2/c1-8-14-16-26-47-65(48-27-17-15-9-2)62-36-25-24-35-60(62)61-46-45-59(50-63(61)65)67(64(7,10-3)11-4)58-43-39-52(40-44-58)54-30-28-29-53(49-54)51-37-41-55(42-38-51)66(12-5,13-6)68(56-31-20-18-21-32-56)57-33-22-19-23-34-57/h18-25,28-46,49-50H,8-17,26-27,47-48H2,1-7H3.

What are the key properties of 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine?

9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine has a molecular weight of 899.36 g/mol, XLogP of 19.80, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dihexyl-N-(3-methylpentan-3-yl)-N-[4-[3-[4-[3-(N-phenylanilino)pentan-3-yl]phenyl]phenyl]phenyl]fluoren-2-amine is sourced from PubChem (CID 71010232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).