N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline

C47H32N2S — CID 121295292

IUPACN-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ncccc67)c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H32N2S/c1-3-10-33(11-4-1)35-23-27-41(28-24-35)49(40-14-5-2-6-15-40)42-29-25-36(26-30-42)34-19-21-37(22-20-34)38-12-7-13-39(32-38)43-16-8-17-44-45-18-9-31-48-47(45)50-46(43)44/h1-32H
InChIKeyTWEAMBYJARDQPB-UHFFFAOYSA-N
MW656.85 g/mol
LogP13.59
Rot. Bonds7

About N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline

N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline (PubChem CID 121295292) has the molecular formula C47H32N2S and a molecular weight of 656.85 g/mol. Its IUPAC name is N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
PubChem CID121295292
Molecular FormulaC47H32N2S
Molecular Weight656.85 g/mol
Exact Mass656.23
IUPAC NameN-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ncccc67)c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H32N2S/c1-3-10-33(11-4-1)35-23-27-41(28-24-35)49(40-14-5-2-6-15-40)42-29-25-36(26-30-42)34-19-21-37(22-20-34)38-12-7-13-39(32-38)43-16-8-17-44-45-18-9-31-48-47(45)50-46(43)44/h1-32H
InChIKeyTWEAMBYJARDQPB-UHFFFAOYSA-N
XLogP13.59
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121295312
N-[4-[4-[3-([1]benzothiolo[2,3-c]pyridin-8-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121295285
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]-N-phenyl-N-(4-pyridin-2-ylphenyl)aniline
CID 90076336
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 168737988
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 177115867
4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline
CID 90076337
N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-6-amine
CID 166860696
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383274
N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 168738041

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline (CID 121295292) is N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ncccc67)c5)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline?
The InChIKey is TWEAMBYJARDQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2S/c1-3-10-33(11-4-1)35-23-27-41(28-24-35)49(40-14-5-2-6-15-40)42-29-25-36(26-30-42)34-19-21-37(22-20-34)38-12-7-13-39(32-38)43-16-8-17-44-45-18-9-31-48-47(45)50-46(43)44/h1-32H.
What are the key properties of N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline?
N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline has a molecular weight of 656.85 g/mol, XLogP of 13.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 121295292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).