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

C66H57N — CID 170288884

IUPAC2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline
SMILESCC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C66H57N/c1-65(2,3)54-42-53(43-55(45-54)66(4,5)6)59-29-18-26-51-27-19-30-61(64(51)59)60-28-16-17-31-63(60)67(56-37-32-47(33-38-56)46-20-10-7-11-21-46)57-39-34-48(35-40-57)52-36-41-58(49-22-12-8-13-23-49)62(44-52)50-24-14-9-15-25-50/h7-45H,1-6H3
InChIKeyHLMBMSCUYUVMKH-UHFFFAOYSA-N
MW864.19 g/mol
LogP18.91
Rot. Bonds9

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

2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 170288884) has the molecular formula C66H57N and a molecular weight of 864.19 g/mol. Its IUPAC name is 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline
PubChem CID170288884
Molecular FormulaC66H57N
Molecular Weight864.19 g/mol
Exact Mass863.45
IUPAC Name2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline
SMILESCC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C66H57N/c1-65(2,3)54-42-53(43-55(45-54)66(4,5)6)59-29-18-26-51-27-19-30-61(64(51)59)60-28-16-17-31-63(60)67(56-37-32-47(33-38-56)46-20-10-7-11-21-46)57-39-34-48(35-40-57)52-36-41-58(49-22-12-8-13-23-49)62(44-52)50-24-14-9-15-25-50/h7-45H,1-6H3
InChIKeyHLMBMSCUYUVMKH-UHFFFAOYSA-N
XLogP18.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.19
LogP ≤ 518.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 170304806
N-[2-(3,5-ditert-butylphenyl)phenyl]-2-(8-phenylnaphthalen-1-yl)-N-(4-phenylphenyl)aniline
CID 170288404
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2,4-diphenyl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170304803
2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]aniline
CID 170293847
2-(4-tert-butylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 170288786
3,5-ditert-butyl-N-(3,5-ditert-butylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170288575
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170303578
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170293567
2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 170303045
3,5-ditert-butyl-N,N-bis[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170289908
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 170291271
4-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N,2-diphenylaniline
CID 170288774

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline (CID 170288884) is 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)c23)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is HLMBMSCUYUVMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57N/c1-65(2,3)54-42-53(43-55(45-54)66(4,5)6)59-29-18-26-51-27-19-30-61(64(51)59)60-28-16-17-31-63(60)67(56-37-32-47(33-38-56)46-20-10-7-11-21-46)57-39-34-48(35-40-57)52-36-41-58(49-22-12-8-13-23-49)62(44-52)50-24-14-9-15-25-50/h7-45H,1-6H3.
What are the key properties of 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline?
2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 864.19 g/mol, XLogP of 18.91, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 170288884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).