1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine

C59H50N2 — CID 176611782

About 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine

1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine (PubChem CID 176611782) has the molecular formula C59H50N2 and a molecular weight of 787.06 g/mol. Its IUPAC name is 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine
• PubChem CID: 176611782
• Molecular Formula: C59H50N2
• Molecular Weight: 787.06 g/mol
• Exact Mass: 786.40
• IUPAC Name: 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(C4CCCCC4)cc3)c3cccc(N(c4cc5ccccc5cc4-c4ccccc4)c4cccc5ccccc45)c3)cc21
• InChI: InChI=1S/C59H50N2/c1-59(2)55-29-14-13-28-52(55)53-36-35-50(40-56(53)59)60(47-33-31-42(32-34-47)41-17-5-3-6-18-41)48-25-16-26-49(39-48)61(57-30-15-24-43-21-11-12-27-51(43)57)58-38-46-23-10-9-22-45(46)37-54(58)44-19-7-4-8-20-44/h4,7-16,19-41H,3,5-6,17-18H2,1-2H3
• InChIKey: PEQISWQSKGJKCW-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.06
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine?

The IUPAC name of 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine (CID 176611782) is 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(C4CCCCC4)cc3)c3cccc(N(c4cc5ccccc5cc4-c4ccccc4)c4cccc5ccccc45)c3)cc21.

What is the InChIKey of 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine?

The InChIKey is PEQISWQSKGJKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H50N2/c1-59(2)55-29-14-13-28-52(55)53-36-35-50(40-56(53)59)60(47-33-31-42(32-34-47)41-17-5-3-6-18-41)48-25-16-26-49(39-48)61(57-30-15-24-43-21-11-12-27-51(43)57)58-38-46-23-10-9-22-45(46)37-54(58)44-19-7-4-8-20-44/h4,7-16,19-41H,3,5-6,17-18H2,1-2H3.

What are the key properties of 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine?

1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine has a molecular weight of 787.06 g/mol, XLogP of 16.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4-cyclohexylphenyl)-1-N-(9,9-dimethylfluoren-2-yl)-3-N-naphthalen-1-yl-3-N-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 176611782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).