4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline

C64H48N2 — CID 166571246

About 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline

4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline (PubChem CID 166571246) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline
• PubChem CID: 166571246
• Molecular Formula: C64H48N2
• Molecular Weight: 845.10 g/mol
• Exact Mass: 844.38
• IUPAC Name: 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline
• SMILES: C1=CCCC(c2cccc(-c3ccc(N(c4ccc(-c5cccc(-c6cccc7ccccc67)c5)cc4)c4ccc(-c5cccc(-n6c7c(c8ccccc86)C=CCC7)c5)cc4)cc3)c2)=C1
• InChI: InChI=1S/C64H48N2/c1-2-14-45(15-3-1)50-18-10-19-51(42-50)46-30-36-55(37-31-46)65(56-38-32-47(33-39-56)52-20-11-22-54(43-52)60-27-13-17-49-16-4-5-24-59(49)60)57-40-34-48(35-41-57)53-21-12-23-58(44-53)66-63-28-8-6-25-61(63)62-26-7-9-29-64(62)66/h1-2,4-8,10-14,16-28,30-44H,3,9,15,29H2
• InChIKey: ALRUVSKIYJNSGM-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.10
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline?

The IUPAC name of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline (CID 166571246) is 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline.

What is the SMILES notation for 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline?

The canonical SMILES for 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline is C1=CCCC(c2cccc(-c3ccc(N(c4ccc(-c5cccc(-c6cccc7ccccc67)c5)cc4)c4ccc(-c5cccc(-n6c7c(c8ccccc86)C=CCC7)c5)cc4)cc3)c2)=C1.

What is the InChIKey of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline?

The InChIKey is ALRUVSKIYJNSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-2-14-45(15-3-1)50-18-10-19-51(42-50)46-30-36-55(37-31-46)65(56-38-32-47(33-39-56)52-20-11-22-54(43-52)60-27-13-17-49-16-4-5-24-59(49)60)57-40-34-48(35-41-57)53-21-12-23-58(44-53)66-63-28-8-6-25-61(63)62-26-7-9-29-64(62)66/h1-2,4-8,10-14,16-28,30-44H,3,9,15,29H2.

What are the key properties of 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline?

4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline has a molecular weight of 845.10 g/mol, XLogP of 17.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline is sourced from PubChem (CID 166571246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).