4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline

C60H49N — CID 138529075

About 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline

4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 138529075) has the molecular formula C60H49N and a molecular weight of 784.06 g/mol. Its IUPAC name is 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 138529075
• Molecular Formula: C60H49N
• Molecular Weight: 784.06 g/mol
• Exact Mass: 783.39
• IUPAC Name: 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
• SMILES: CC1(C)C2=CC(c3ccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)=CCC2c2ccccc21
• 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/h5-36,38-39,54H,37H2,1-4H3
• InChIKey: NZUPQQRQUWSHKH-UHFFFAOYSA-N
• XLogP: 16.25
• 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	16.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline (CID 138529075) is 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline.

What is the SMILES notation for 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?

The canonical SMILES for 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline is CC1(C)C2=CC(c3ccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)=CCC2c2ccccc21.

What is the InChIKey of 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?

The InChIKey is NZUPQQRQUWSHKH-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/h5-36,38-39,54H,37H2,1-4H3.

What are the key properties of 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?

4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 784.06 g/mol, XLogP of 16.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 138529075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).