2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline

C74H74N2 — CID 170298075

About 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline

2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline (PubChem CID 170298075) has the molecular formula C74H74N2 and a molecular weight of 991.42 g/mol. Its IUPAC name is 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline
• PubChem CID: 170298075
• Molecular Formula: C74H74N2
• Molecular Weight: 991.42 g/mol
• Exact Mass: 990.59
• IUPAC Name: 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline
• SMILES: CC(C)(C)C1=CC(C(C)(C)C)CC(c2cccc3cccc(-c4ccccc4N(c4ccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)cc4)c4ccccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c23)=C1
• InChI: InChI=1S/C74H74N2/c1-71(2,3)53-43-51(44-54(47-53)72(4,5)6)59-29-16-19-35-65(59)75(58-41-39-49(40-42-58)60-33-24-38-68-70(60)64-31-18-21-37-67(64)76(68)57-27-14-13-15-28-57)66-36-20-17-30-62(66)63-34-23-26-50-25-22-32-61(69(50)63)52-45-55(73(7,8)9)48-56(46-52)74(10,11)12/h13-45,47-48,56H,46H2,1-12H3
• InChIKey: DUQSCICSVHWRJL-UHFFFAOYSA-N
• XLogP: 21.42
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.42
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline?

The IUPAC name of 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline (CID 170298075) is 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline.

What is the SMILES notation for 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline?

The canonical SMILES for 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline is CC(C)(C)C1=CC(C(C)(C)C)CC(c2cccc3cccc(-c4ccccc4N(c4ccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)cc4)c4ccccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c23)=C1.

What is the InChIKey of 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline?

The InChIKey is DUQSCICSVHWRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74N2/c1-71(2,3)53-43-51(44-54(47-53)72(4,5)6)59-29-16-19-35-65(59)75(58-41-39-49(40-42-58)60-33-24-38-68-70(60)64-31-18-21-37-67(64)76(68)57-27-14-13-15-28-57)66-36-20-17-30-62(66)63-34-23-26-50-25-22-32-61(69(50)63)52-45-55(73(7,8)9)48-56(46-52)74(10,11)12/h13-45,47-48,56H,46H2,1-12H3.

What are the key properties of 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline?

2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline has a molecular weight of 991.42 g/mol, XLogP of 21.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3,5-ditert-butylcyclohexa-1,3-dien-1-yl)naphthalen-1-yl]-N-[2-(3,5-ditert-butylphenyl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline is sourced from PubChem (CID 170298075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).