2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine

C60H43N3S — CID 131979910

IUPAC2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc(N(c5ccccc5)c5ccccc5)c4)cc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)cc2)cc1
InChIInChI=1S/C60H43N3S/c1-6-17-44(18-7-1)45-29-33-52(34-30-45)63(53-35-31-46(32-36-53)47-19-16-28-54(41-47)61(48-20-8-2-9-21-48)49-22-10-3-11-23-49)56-37-39-57-58-42-55(38-40-59(58)64-60(57)43-56)62(50-24-12-4-13-25-50)51-26-14-5-15-27-51/h1-43H
InChIKeyYNTIRIIXQGTMPO-UHFFFAOYSA-N
MW838.09 g/mol
LogP17.80
Rot. Bonds11

About 2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine

2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine (PubChem CID 131979910) has the molecular formula C60H43N3S and a molecular weight of 838.09 g/mol. Its IUPAC name is 2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
PubChem CID131979910
Molecular FormulaC60H43N3S
Molecular Weight838.09 g/mol
Exact Mass837.32
IUPAC Name2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc(N(c5ccccc5)c5ccccc5)c4)cc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)cc2)cc1
InChIInChI=1S/C60H43N3S/c1-6-17-44(18-7-1)45-29-33-52(34-30-45)63(53-35-31-46(32-36-53)47-19-16-28-54(41-47)61(48-20-8-2-9-21-48)49-22-10-3-11-23-49)56-37-39-57-58-42-55(38-40-59(58)64-60(57)43-56)62(50-24-12-4-13-25-50)51-26-14-5-15-27-51/h1-43H
InChIKeyYNTIRIIXQGTMPO-UHFFFAOYSA-N
XLogP17.80
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.09
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
3-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N,N-diphenylaniline
CID 90076169
N-(3-phenylphenyl)-N-triphenylen-2-yldibenzothiophen-2-amine
CID 118214718
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 161416288
3-N,3-N,7-N,7-N-tetrakis(4-phenylphenyl)dibenzothiophene-3,7-diamine
CID 121327972
7-N-naphthalen-1-yl-2-N,7-N-diphenyl-2-N-[4-[4-[7-(N-phenylanilino)dibenzothiophen-2-yl]phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 129194290
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine
CID 139422551
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The IUPAC name of 2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine (CID 131979910) is 2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine.
What is the SMILES notation for 2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The canonical SMILES for 2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine is c1ccc(-c2ccc(N(c3ccc(-c4cccc(N(c5ccccc5)c5ccccc5)c4)cc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)cc2)cc1.
What is the InChIKey of 2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
The InChIKey is YNTIRIIXQGTMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H43N3S/c1-6-17-44(18-7-1)45-29-33-52(34-30-45)63(53-35-31-46(32-36-53)47-19-16-28-54(41-47)61(48-20-8-2-9-21-48)49-22-10-3-11-23-49)56-37-39-57-58-42-55(38-40-59(58)64-60(57)43-56)62(50-24-12-4-13-25-50)51-26-14-5-15-27-51/h1-43H.
What are the key properties of 2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine has a molecular weight of 838.09 g/mol, XLogP of 17.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine is sourced from PubChem (CID 131979910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).