4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

C62H48N2 — CID 170297188

About 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 170297188) has the molecular formula C62H48N2 and a molecular weight of 821.08 g/mol. Its IUPAC name is 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 170297188
• Molecular Formula: C62H48N2
• Molecular Weight: 821.08 g/mol
• Exact Mass: 820.38
• IUPAC Name: 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: CC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)c(-c2ccccc2)c1
• InChI: InChI=1S/C62H48N2/c1-62(2,3)48-36-40-59(55(42-48)45-21-9-5-10-22-45)64(57-31-15-13-27-52(57)54-30-18-24-46-23-17-29-51(61(46)54)44-19-7-4-8-20-44)50-37-33-43(34-38-50)47-35-39-60-56(41-47)53-28-14-16-32-58(53)63(60)49-25-11-6-12-26-49/h4-42H,1-3H3
• InChIKey: KGFJEVLXEMNAHY-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.08
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (CID 170297188) is 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

What is the SMILES notation for 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The canonical SMILES for 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is CC(C)(C)c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)c(-c2ccccc2)c1.

What is the InChIKey of 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The InChIKey is KGFJEVLXEMNAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N2/c1-62(2,3)48-36-40-59(55(42-48)45-21-9-5-10-22-45)64(57-31-15-13-27-52(57)54-30-18-24-46-23-17-29-51(61(46)54)44-19-7-4-8-20-44)50-37-33-43(34-38-50)47-35-39-60-56(41-47)53-28-14-16-32-58(53)63(60)49-25-11-6-12-26-49/h4-42H,1-3H3.

What are the key properties of 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 821.08 g/mol, XLogP of 17.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 170297188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).