2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline

C60H42N2 — CID 154586240

About 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline

2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline (PubChem CID 154586240) has the molecular formula C60H42N2 and a molecular weight of 796.04 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline
• PubChem CID: 154586240
• Molecular Formula: C60H42N2
• Molecular Weight: 796.04 g/mol
• Exact Mass: 795.37
• IUPAC Name: 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccccc3-c3ccc4c5ccccc5n(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4c3)cc2)c2cccc(-c3ccccc3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C60H42N2/c1-5-18-43(19-6-1)47-24-17-27-53(39-47)61(51-25-11-4-12-26-51)52-35-32-46(33-36-52)55-28-13-14-29-56(55)48-34-37-58-57-30-15-16-31-59(57)62(60(58)42-48)54-40-49(44-20-7-2-8-21-44)38-50(41-54)45-22-9-3-10-23-45/h1-42H/i4D,11D,12D,25D,26D
• InChIKey: SYKVZYDHOYIHGB-PWYIDPLXSA-N
• XLogP: 16.59
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.04
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline?

The IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline (CID 154586240) is 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline.

What is the SMILES notation for 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline?

The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline is [2H]c1c([2H])c([2H])c(N(c2ccc(-c3ccccc3-c3ccc4c5ccccc5n(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4c3)cc2)c2cccc(-c3ccccc3)c2)c([2H])c1[2H].

What is the InChIKey of 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline?

The InChIKey is SYKVZYDHOYIHGB-PWYIDPLXSA-N. The full InChI is InChI=1S/C60H42N2/c1-5-18-43(19-6-1)47-24-17-27-53(39-47)61(51-25-11-4-12-26-51)52-35-32-46(33-36-52)55-28-13-14-29-56(55)48-34-37-58-57-30-15-16-31-59(57)62(60(58)42-48)54-40-49(44-20-7-2-8-21-44)38-50(41-54)45-22-9-3-10-23-45/h1-42H/i4D,11D,12D,25D,26D.

What are the key properties of 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline?

2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline has a molecular weight of 796.04 g/mol, XLogP of 16.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 154586240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).