N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline

C60H49N — CID 164821085

About N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline

N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline (PubChem CID 164821085) has the molecular formula C60H49N and a molecular weight of 784.06 g/mol. Its IUPAC name is N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline
• PubChem CID: 164821085
• Molecular Formula: C60H49N
• Molecular Weight: 784.06 g/mol
• Exact Mass: 783.39
• IUPAC Name: N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc(N(C4=CCC(c5ccc6c(c5)C(C)(C)c5ccccc5-6)C=C4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc21
• InChI: InChI=1S/C60H49N/c1-59(2)55-16-10-8-14-51(55)53-36-28-46(38-57(53)59)44-24-32-49(33-25-44)61(48-30-22-43(23-31-48)42-20-18-41(19-21-42)40-12-6-5-7-13-40)50-34-26-45(27-35-50)47-29-37-54-52-15-9-11-17-56(52)60(3,4)58(54)39-47/h5-26,28-39,45H,27H2,1-4H3
• InChIKey: CFLNHBSJKCVMDA-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.06
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline (CID 164821085) is N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline is CC1(C)c2ccccc2-c2ccc(-c3ccc(N(C4=CCC(c5ccc6c(c5)C(C)(C)c5ccccc5-6)C=C4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc21.

What is the InChIKey of N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline?

The InChIKey is CFLNHBSJKCVMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49N/c1-59(2)55-16-10-8-14-51(55)53-36-28-46(38-57(53)59)44-24-32-49(33-25-44)61(48-30-22-43(23-31-48)42-20-18-41(19-21-42)40-12-6-5-7-13-40)50-34-26-45(27-35-50)47-29-37-54-52-15-9-11-17-56(52)60(3,4)58(54)39-47/h5-26,28-39,45H,27H2,1-4H3.

What are the key properties of N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline?

N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline has a molecular weight of 784.06 g/mol, XLogP of 16.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 164821085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).