3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline

C68H68N2 — CID 170298338

About 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline

3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline (PubChem CID 170298338) has the molecular formula C68H68N2 and a molecular weight of 913.31 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline
• PubChem CID: 170298338
• Molecular Formula: C68H68N2
• Molecular Weight: 913.31 g/mol
• Exact Mass: 912.54
• IUPAC Name: 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C68H68N2/c1-65(2,3)49-37-48(38-50(41-49)66(4,5)6)56-31-21-23-45-24-22-32-59(64(45)56)57-29-16-18-33-61(57)69(55-43-51(67(7,8)9)42-52(44-55)68(10,11)12)54-28-20-25-46(39-54)47-35-36-63-60(40-47)58-30-17-19-34-62(58)70(63)53-26-14-13-15-27-53/h13-44H,1-12H3
• InChIKey: XRIWDDGWODLGQZ-UHFFFAOYSA-N
• XLogP: 19.60
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.31
LogP ≤ 5	19.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline?

The IUPAC name of 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline (CID 170298338) is 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline.

What is the SMILES notation for 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline?

The canonical SMILES for 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline?

The InChIKey is XRIWDDGWODLGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68N2/c1-65(2,3)49-37-48(38-50(41-49)66(4,5)6)56-31-21-23-45-24-22-32-59(64(45)56)57-29-16-18-33-61(57)69(55-43-51(67(7,8)9)42-52(44-55)68(10,11)12)54-28-20-25-46(39-54)47-35-36-63-60(40-47)58-30-17-19-34-62(58)70(63)53-26-14-13-15-27-53/h13-44H,1-12H3.

What are the key properties of 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline?

3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline has a molecular weight of 913.31 g/mol, XLogP of 19.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-ditert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[3-(9-phenylcarbazol-3-yl)phenyl]aniline is sourced from PubChem (CID 170298338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).