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

C76H62N2 — CID 170298322

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline (PubChem CID 170298322) has the molecular formula C76H62N2 and a molecular weight of 1003.35 g/mol. Its IUPAC name is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline.

Molecular Properties

• Compound Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline
• PubChem CID: 170298322
• Molecular Formula: C76H62N2
• Molecular Weight: 1003.35 g/mol
• Exact Mass: 1002.49
• IUPAC Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)cc4)c4cc(-c5cccc6ccccc56)ccc4-c4ccccc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C76H62N2/c1-75(2,3)57-47-56(48-58(50-57)76(4,5)6)65-35-20-27-54-28-21-37-67(73(54)65)66-32-15-17-38-69(66)78(72-49-55(43-46-63(72)52-23-9-7-10-24-52)62-34-19-26-51-25-13-14-31-61(51)62)60-44-41-53(42-45-60)64-36-22-40-71-74(64)68-33-16-18-39-70(68)77(71)59-29-11-8-12-30-59/h7-50H,1-6H3
• InChIKey: HBJILTMSYWUCHQ-UHFFFAOYSA-N
• XLogP: 21.49
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.35
LogP ≤ 5	21.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline (CID 170298322) is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline.

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

The canonical SMILES for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)cc4)c4cc(-c5cccc6ccccc56)ccc4-c4ccccc4)c23)cc(C(C)(C)C)c1.

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

The InChIKey is HBJILTMSYWUCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H62N2/c1-75(2,3)57-47-56(48-58(50-57)76(4,5)6)65-35-20-27-54-28-21-37-67(73(54)65)66-32-15-17-38-69(66)78(72-49-55(43-46-63(72)52-23-9-7-10-24-52)62-34-19-26-51-25-13-14-31-61(51)62)60-44-41-53(42-45-60)64-36-22-40-71-74(64)68-33-16-18-39-70(68)77(71)59-29-11-8-12-30-59/h7-50H,1-6H3.

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline has a molecular weight of 1003.35 g/mol, XLogP of 21.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]aniline is sourced from PubChem (CID 170298322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).