N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine

C60H58N3+ — CID 171416399

About N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine

N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine (PubChem CID 171416399) has the molecular formula C60H58N3+ and a molecular weight of 821.15 g/mol. Its IUPAC name is N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine.

Molecular Properties

• Compound Name: N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine
• PubChem CID: 171416399
• Molecular Formula: C60H58N3+
• Molecular Weight: 821.15 g/mol
• Exact Mass: 820.46
• IUPAC Name: N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(C4(c5ccc(N(c6ccccc6)c6ccccc6)cc5)CCC(C(C)(C)C)CC4)cc3)c3cc[n+](-c4ccccc4)cc3)cc21
• InChI: InChI=1S/C60H58N3/c1-58(2,3)44-35-39-60(40-36-44,45-25-29-50(30-26-45)62(48-19-11-7-12-20-48)49-21-13-8-14-22-49)46-27-31-51(32-28-46)63(52-37-41-61(42-38-52)47-17-9-6-10-18-47)53-33-34-55-54-23-15-16-24-56(54)59(4,5)57(55)43-53/h6-34,37-38,41-44H,35-36,39-40H2,1-5H3/q+1
• InChIKey: PYIRBRRJJXGBCS-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 10.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.15
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine?

The IUPAC name of N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine (CID 171416399) is N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine.

What is the SMILES notation for N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine?

The canonical SMILES for N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(C4(c5ccc(N(c6ccccc6)c6ccccc6)cc5)CCC(C(C)(C)C)CC4)cc3)c3cc[n+](-c4ccccc4)cc3)cc21.

What is the InChIKey of N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine?

The InChIKey is PYIRBRRJJXGBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58N3/c1-58(2,3)44-35-39-60(40-36-44,45-25-29-50(30-26-45)62(48-19-11-7-12-20-48)49-21-13-8-14-22-49)46-27-31-51(32-28-46)63(52-37-41-61(42-38-52)47-17-9-6-10-18-47)53-33-34-55-54-23-15-16-24-56(54)59(4,5)57(55)43-53/h6-34,37-38,41-44H,35-36,39-40H2,1-5H3/q+1.

What are the key properties of N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine?

N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine has a molecular weight of 821.15 g/mol, XLogP of 15.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-tert-butyl-1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-1-phenylpyridin-1-ium-4-amine is sourced from PubChem (CID 171416399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).