N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine

C66H48FN — CID 90336304

About N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine

N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine (PubChem CID 90336304) has the molecular formula C66H48FN and a molecular weight of 874.12 g/mol. Its IUPAC name is N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine
• PubChem CID: 90336304
• Molecular Formula: C66H48FN
• Molecular Weight: 874.12 g/mol
• Exact Mass: 873.38
• IUPAC Name: N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccc(N(c6ccc(F)cc6)c6cccc7ccccc67)cc5)ccc34)cc21
• InChI: InChI=1S/C66H48FN/c1-65(2)58-21-11-9-17-50(58)52-35-27-44(39-60(52)65)63-54-19-7-8-20-55(54)64(45-28-36-53-51-18-10-12-22-59(51)66(3,4)61(53)40-45)57-38-43(26-37-56(57)63)41-24-31-47(32-25-41)68(48-33-29-46(67)30-34-48)62-23-13-15-42-14-5-6-16-49(42)62/h5-40H,1-4H3
• InChIKey: GYHKHWZUWLFERD-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.12
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine?

The IUPAC name of N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine (CID 90336304) is N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine.

What is the SMILES notation for N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine?

The canonical SMILES for N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccc(N(c6ccc(F)cc6)c6cccc7ccccc67)cc5)ccc34)cc21.

What is the InChIKey of N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine?

The InChIKey is GYHKHWZUWLFERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48FN/c1-65(2)58-21-11-9-17-50(58)52-35-27-44(39-60(52)65)63-54-19-7-8-20-55(54)64(45-28-36-53-51-18-10-12-22-59(51)66(3,4)61(53)40-45)57-38-43(26-37-56(57)63)41-24-31-47(32-25-41)68(48-33-29-46(67)30-34-48)62-23-13-15-42-14-5-6-16-49(42)62/h5-40H,1-4H3.

What are the key properties of N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine?

N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine has a molecular weight of 874.12 g/mol, XLogP of 18.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-N-(4-fluorophenyl)naphthalen-1-amine is sourced from PubChem (CID 90336304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).