N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine

C75H93N — CID 121422318

About N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine

N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine (PubChem CID 121422318) has the molecular formula C75H93N and a molecular weight of 1008.58 g/mol. Its IUPAC name is N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine
• PubChem CID: 121422318
• Molecular Formula: C75H93N
• Molecular Weight: 1008.58 g/mol
• Exact Mass: 1007.73
• IUPAC Name: N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine
• SMILES: C=Cc1ccc(C23CC4CC(C2)CC(c2ccc5c(c2)C(CCCCCC)(CCCCCC)c2cc(N(c6ccc(C)cc6)c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)ccc2-5)(C4)C3)cc1
• InChI: InChI=1S/C75H93N/c1-7-12-16-22-42-74(43-23-17-13-8-2)68-27-21-20-26-64(68)66-40-37-62(48-70(66)74)76(61-35-28-55(6)29-36-61)63-38-41-67-65-39-34-60(47-69(65)75(71(67)49-63,44-24-18-14-9-3)45-25-19-15-10-4)73-52-57-46-58(53-73)51-72(50-57,54-73)59-32-30-56(11-5)31-33-59/h11,20-21,26-41,47-49,57-58H,5,7-10,12-19,22-25,42-46,50-54H2,1-4,6H3
• InChIKey: FLYKAENANNHSNF-UHFFFAOYSA-N
• XLogP: 22.31
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.58
LogP ≤ 5	22.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine?

The IUPAC name of N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine (CID 121422318) is N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine.

What is the SMILES notation for N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine?

The canonical SMILES for N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine is C=Cc1ccc(C23CC4CC(C2)CC(c2ccc5c(c2)C(CCCCCC)(CCCCCC)c2cc(N(c6ccc(C)cc6)c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)ccc2-5)(C4)C3)cc1.

What is the InChIKey of N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine?

The InChIKey is FLYKAENANNHSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H93N/c1-7-12-16-22-42-74(43-23-17-13-8-2)68-27-21-20-26-64(68)66-40-37-62(48-70(66)74)76(61-35-28-55(6)29-36-61)63-38-41-67-65-39-34-60(47-69(65)75(71(67)49-63,44-24-18-14-9-3)45-25-19-15-10-4)73-52-57-46-58(53-73)51-72(50-57,54-73)59-32-30-56(11-5)31-33-59/h11,20-21,26-41,47-49,57-58H,5,7-10,12-19,22-25,42-46,50-54H2,1-4,6H3.

What are the key properties of N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine?

N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine has a molecular weight of 1008.58 g/mol, XLogP of 22.31, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dihexylfluoren-2-yl)-7-[3-(4-ethenylphenyl)-1-adamantyl]-9,9-dihexyl-N-(4-methylphenyl)fluoren-2-amine is sourced from PubChem (CID 121422318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).