4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline

C52H42N2 — CID 172518472

About 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline

4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline (PubChem CID 172518472) has the molecular formula C52H42N2 and a molecular weight of 702.97 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline
• PubChem CID: 172518472
• Molecular Formula: C52H42N2
• Molecular Weight: 702.97 g/mol
• Exact Mass: 702.39
• IUPAC Name: 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(Nc2c(-c3cccc(-c4ccccc4)c3)cc(C(C)(C)C)cc2-c2cccc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C52H42N2/c1-52(2,3)42-33-47(40-23-14-21-38(31-40)36-17-6-4-7-18-36)51(48(34-42)41-24-15-22-39(32-41)37-19-8-5-9-20-37)53-43-25-16-26-44(35-43)54-49-29-12-10-27-45(49)46-28-11-13-30-50(46)54/h4-35,53H,1-3H3/i10D,11D,12D,13D,27D,28D,29D,30D
• InChIKey: JXZQNIOJQBVAPL-FWUVANFJSA-N
• XLogP: 14.49
• TPSA: 16.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.97
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline?

The IUPAC name of 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline (CID 172518472) is 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline.

What is the SMILES notation for 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline?

The canonical SMILES for 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(Nc2c(-c3cccc(-c4ccccc4)c3)cc(C(C)(C)C)cc2-c2cccc(-c3ccccc3)c2)c1.

What is the InChIKey of 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline?

The InChIKey is JXZQNIOJQBVAPL-FWUVANFJSA-N. The full InChI is InChI=1S/C52H42N2/c1-52(2,3)42-33-47(40-23-14-21-38(31-40)36-17-6-4-7-18-36)51(48(34-42)41-24-15-22-39(32-41)37-19-8-5-9-20-37)53-43-25-16-26-44(35-43)54-49-29-12-10-27-45(49)46-28-11-13-30-50(46)54/h4-35,53H,1-3H3/i10D,11D,12D,13D,27D,28D,29D,30D.

What are the key properties of 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline?

4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline has a molecular weight of 702.97 g/mol, XLogP of 14.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)phenyl]-2,6-bis(3-phenylphenyl)aniline is sourced from PubChem (CID 172518472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).