3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine

C70H49N3S — CID 118604927

IUPAC3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc5ccccc5c4)c3)cc2)cc1
InChIInChI=1S/C70H49N3S/c1-5-17-50(18-6-1)53-29-37-60(38-30-53)71(58-23-9-3-10-24-58)64-47-65(72(59-25-11-4-12-26-59)61-39-31-54(32-40-61)51-19-7-2-8-20-51)49-66(48-64)73(63-43-35-52-21-13-14-22-56(52)45-63)62-41-33-55(34-42-62)57-36-44-70-68(46-57)67-27-15-16-28-69(67)74-70/h1-49H
InChIKeyRXKNZYXKARLPFK-UHFFFAOYSA-N
MW964.25 g/mol
LogP20.62
Rot. Bonds12

About 3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine

3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine (PubChem CID 118604927) has the molecular formula C70H49N3S and a molecular weight of 964.25 g/mol. Its IUPAC name is 3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine.

Molecular Properties

Compound Name3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
PubChem CID118604927
Molecular FormulaC70H49N3S
Molecular Weight964.25 g/mol
Exact Mass963.36
IUPAC Name3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc5ccccc5c4)c3)cc2)cc1
InChIInChI=1S/C70H49N3S/c1-5-17-50(18-6-1)53-29-37-60(38-30-53)71(58-23-9-3-10-24-58)64-47-65(72(59-25-11-4-12-26-59)61-39-31-54(32-40-61)51-19-7-2-8-20-51)49-66(48-64)73(63-43-35-52-21-13-14-22-56(52)45-63)62-41-33-55(34-42-62)57-36-44-70-68(46-57)67-27-15-16-28-69(67)74-70/h1-49H
InChIKeyRXKNZYXKARLPFK-UHFFFAOYSA-N
XLogP20.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.25
LogP ≤ 520.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-naphthalen-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 118405870
N,N-bis(4-dibenzothiophen-2-ylphenyl)-3-naphthalen-2-ylaniline
CID 163723915
7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054
3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine
CID 134198236
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166565819
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-2-amine
CID 174256490
N-(3,5-diphenylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166566179
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170037227
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N,N-bis(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90350992
N-(4-dibenzothiophen-2-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
CID 168747408
5-bromo-3-N-dibenzothiophen-3-yl-1-N-naphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134471585

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine?
The IUPAC name of 3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine (CID 118604927) is 3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine.
What is the SMILES notation for 3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine?
The canonical SMILES for 3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine is c1ccc(-c2ccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc5ccccc5c4)c3)cc2)cc1.
What is the InChIKey of 3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine?
The InChIKey is RXKNZYXKARLPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H49N3S/c1-5-17-50(18-6-1)53-29-37-60(38-30-53)71(58-23-9-3-10-24-58)64-47-65(72(59-25-11-4-12-26-59)61-39-31-54(32-40-61)51-19-7-2-8-20-51)49-66(48-64)73(63-43-35-52-21-13-14-22-56(52)45-63)62-41-33-55(34-42-62)57-36-44-70-68(46-57)67-27-15-16-28-69(67)74-70/h1-49H.
What are the key properties of 3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine?
3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine has a molecular weight of 964.25 g/mol, XLogP of 20.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-dibenzothiophen-2-ylphenyl)-3-N-naphthalen-2-yl-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine is sourced from PubChem (CID 118604927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).