9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine

C55H41N — CID 171451632

About 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine

9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine (PubChem CID 171451632) has the molecular formula C55H41N and a molecular weight of 723.99 g/mol. Its IUPAC name is 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine
• PubChem CID: 171451632
• Molecular Formula: C55H41N
• Molecular Weight: 723.99 g/mol
• Exact Mass: 723.37
• IUPAC Name: 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine
• SMILES: [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2c([2H])c([2H])c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c([2H])c2[2H])c1[2H]
• InChI: InChI=1S/C55H41N/c1-55(2)53-26-12-11-24-51(53)52-32-31-48(37-54(52)55)56(47-22-13-21-42(36-47)50-25-14-20-41-19-9-10-23-49(41)50)46-29-27-40(28-30-46)45-34-43(38-15-5-3-6-16-38)33-44(35-45)39-17-7-4-8-18-39/h3-37H,1-2H3/i13D,21D,22D,27D,28D,29D,30D,36D
• InChIKey: NMWQGMAXCCQVOR-ZIJLYJKKSA-N
• XLogP: 15.28
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.99
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine (CID 171451632) is 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine.

What is the SMILES notation for 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine?

The canonical SMILES for 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine is [2H]c1c([2H])c(-c2cccc3ccccc23)c([2H])c(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2c([2H])c([2H])c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c([2H])c2[2H])c1[2H].

What is the InChIKey of 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine?

The InChIKey is NMWQGMAXCCQVOR-ZIJLYJKKSA-N. The full InChI is InChI=1S/C55H41N/c1-55(2)53-26-12-11-24-51(53)52-32-31-48(37-54(52)55)56(47-22-13-21-42(36-47)50-25-14-20-41-19-9-10-23-49(41)50)46-29-27-40(28-30-46)45-34-43(38-15-5-3-6-16-38)33-44(35-45)39-17-7-4-8-18-39/h3-37H,1-2H3/i13D,21D,22D,27D,28D,29D,30D,36D.

What are the key properties of 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine?

9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine has a molecular weight of 723.99 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]-N-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)fluoren-2-amine is sourced from PubChem (CID 171451632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).