4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline

C64H65ClN2 — CID 177107569

About 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline

4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline (PubChem CID 177107569) has the molecular formula C64H65ClN2 and a molecular weight of 897.69 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline.

Molecular Properties

• Compound Name: 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline
• PubChem CID: 177107569
• Molecular Formula: C64H65ClN2
• Molecular Weight: 897.69 g/mol
• Exact Mass: 896.48
• IUPAC Name: 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline
• SMILES: CC(C)(C)c1cccc(N(c2cccc(Cl)c2)c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c1
• InChI: InChI=1S/C64H65ClN2/c1-61(2,3)46-25-19-27-51(36-46)66(52-28-20-26-50(65)41-52)60-55(42-21-14-13-15-22-42)39-49(64(10,11)12)40-56(60)45-24-18-23-43(33-45)44-31-32-59-57(34-44)54-29-16-17-30-58(54)67(59)53-37-47(62(4,5)6)35-48(38-53)63(7,8)9/h13-41H,1-12H3
• InChIKey: LIIYFVXFRNAYND-UHFFFAOYSA-N
• XLogP: 19.10
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.69
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline?

The IUPAC name of 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline (CID 177107569) is 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline.

What is the SMILES notation for 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline?

The canonical SMILES for 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline is CC(C)(C)c1cccc(N(c2cccc(Cl)c2)c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)c1.

What is the InChIKey of 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline?

The InChIKey is LIIYFVXFRNAYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H65ClN2/c1-61(2,3)46-25-19-27-51(36-46)66(52-28-20-26-50(65)41-52)60-55(42-21-14-13-15-22-42)39-49(64(10,11)12)40-56(60)45-24-18-23-43(33-45)44-31-32-59-57(34-44)54-29-16-17-30-58(54)67(59)53-37-47(62(4,5)6)35-48(38-53)63(7,8)9/h13-41H,1-12H3.

What are the key properties of 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline?

4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline has a molecular weight of 897.69 g/mol, XLogP of 19.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-(3-tert-butylphenyl)-N-(3-chlorophenyl)-2-[3-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]phenyl]-6-phenylaniline is sourced from PubChem (CID 177107569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).