N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine

C68H66N2 — CID 121422308

About N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine

N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine (PubChem CID 121422308) has the molecular formula C68H66N2 and a molecular weight of 911.29 g/mol. Its IUPAC name is N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine
• PubChem CID: 121422308
• Molecular Formula: C68H66N2
• Molecular Weight: 911.29 g/mol
• Exact Mass: 910.52
• IUPAC Name: N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine
• SMILES: C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc(-c6ccc(N(c7ccc(C)cc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc6)cc5)cc2)(C4)C3)cc1
• InChI: InChI=1S/C68H66N2/c1-6-8-11-49-18-30-57(31-19-49)69(60-36-26-55(27-37-60)68-44-50-40-51(45-68)43-67(42-50,46-68)54-24-16-48(7-2)17-25-54)58-32-20-52(21-33-58)53-22-34-59(35-23-53)70(56-28-14-47(3)15-29-56)61-38-39-63-62-12-9-10-13-64(62)66(4,5)65(63)41-61/h7,9-10,12-39,41,50-51H,2,6,8,11,40,42-46H2,1,3-5H3
• InChIKey: LTMAVANUKOEFFY-UHFFFAOYSA-N
• XLogP: 18.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.29
LogP ≤ 5	18.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine?

The IUPAC name of N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine (CID 121422308) is N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine.

What is the SMILES notation for N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine?

The canonical SMILES for N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine is C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc(-c6ccc(N(c7ccc(C)cc7)c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc6)cc5)cc2)(C4)C3)cc1.

What is the InChIKey of N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine?

The InChIKey is LTMAVANUKOEFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N2/c1-6-8-11-49-18-30-57(31-19-49)69(60-36-26-55(27-37-60)68-44-50-40-51(45-68)43-67(42-50,46-68)54-24-16-48(7-2)17-25-54)58-32-20-52(21-33-58)53-22-34-59(35-23-53)70(56-28-14-47(3)15-29-56)61-38-39-63-62-12-9-10-13-64(62)66(4,5)65(63)41-61/h7,9-10,12-39,41,50-51H,2,6,8,11,40,42-46H2,1,3-5H3.

What are the key properties of N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine?

N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine has a molecular weight of 911.29 g/mol, XLogP of 18.68, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine is sourced from PubChem (CID 121422308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).