N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine

C85H70N2 — CID 155472225

About N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine

N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine (PubChem CID 155472225) has the molecular formula C85H70N2 and a molecular weight of 1119.51 g/mol. Its IUPAC name is N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine
• PubChem CID: 155472225
• Molecular Formula: C85H70N2
• Molecular Weight: 1119.51 g/mol
• Exact Mass: 1118.55
• IUPAC Name: N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine
• SMILES: CCCCCCc1ccc2c(c1)c1cc(C3CCCCC3)ccc1n2-c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4ccc(-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C85H70N2/c1-2-3-4-8-21-58-34-51-83-76(54-58)77-56-67(60-24-11-6-12-25-60)44-53-84(77)87(83)69-47-41-64(42-48-69)62-37-35-61(36-38-62)63-39-45-68(46-40-63)86(82-52-43-66(59-22-9-5-10-23-59)55-75(82)65-26-13-7-14-27-65)70-49-50-74-73-30-17-20-33-80(73)85(81(74)57-70)78-31-18-15-28-71(78)72-29-16-19-32-79(72)85/h5,7,9-10,13-20,22-23,26-57,60H,2-4,6,8,11-12,21,24-25H2,1H3
• InChIKey: PEGNFWAINBOFAW-UHFFFAOYSA-N
• XLogP: 23.44
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.51
LogP ≤ 5	23.44
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 N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

The IUPAC name of N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine (CID 155472225) is N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine.

What is the SMILES notation for N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

The canonical SMILES for N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine is CCCCCCc1ccc2c(c1)c1cc(C3CCCCC3)ccc1n2-c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4ccc(-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

The InChIKey is PEGNFWAINBOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H70N2/c1-2-3-4-8-21-58-34-51-83-76(54-58)77-56-67(60-24-11-6-12-25-60)44-53-84(77)87(83)69-47-41-64(42-48-69)62-37-35-61(36-38-62)63-39-45-68(46-40-63)86(82-52-43-66(59-22-9-5-10-23-59)55-75(82)65-26-13-7-14-27-65)70-49-50-74-73-30-17-20-33-80(73)85(81(74)57-70)78-31-18-15-28-71(78)72-29-16-19-32-79(72)85/h5,7,9-10,13-20,22-23,26-57,60H,2-4,6,8,11-12,21,24-25H2,1H3.

What are the key properties of N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine?

N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 1119.51 g/mol, XLogP of 23.44, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(3-cyclohexyl-6-hexylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 155472225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).