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

C76H62N2 — CID 170298333

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline (PubChem CID 170298333) 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-[3-(9-phenylcarbazol-1-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-[3-(9-phenylcarbazol-1-yl)phenyl]aniline
• PubChem CID: 170298333
• 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-[3-(9-phenylcarbazol-1-yl)phenyl]aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)c4)c4cc(-c5cccc6ccccc56)ccc4-c4ccccc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C76H62N2/c1-75(2,3)57-46-56(47-58(50-57)76(4,5)6)64-38-21-28-53-29-22-40-68(73(53)64)66-35-15-17-42-70(66)77(72-49-55(44-45-63(72)52-24-9-7-10-25-52)62-37-20-27-51-26-13-14-34-61(51)62)60-33-19-30-54(48-60)65-39-23-41-69-67-36-16-18-43-71(67)78(74(65)69)59-31-11-8-12-32-59/h7-50H,1-6H3
• InChIKey: OTBHXIKBRGEFJG-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-[3-(9-phenylcarbazol-1-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-[3-(9-phenylcarbazol-1-yl)phenyl]aniline (CID 170298333) is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[3-(9-phenylcarbazol-1-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-[3-(9-phenylcarbazol-1-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-[3-(9-phenylcarbazol-1-yl)phenyl]aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)c4)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-[3-(9-phenylcarbazol-1-yl)phenyl]aniline?

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-5-naphthalen-1-yl-2-phenyl-N-[3-(9-phenylcarbazol-1-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-[3-(9-phenylcarbazol-1-yl)phenyl]aniline is sourced from PubChem (CID 170298333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).