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

C60H41N3S2 — CID 131979873

IUPAC7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5c(c4)sc4ccc(N(c6ccccc6)c6ccccc6)cc45)cc3)c2)cc1
InChIInChI=1S/C60H41N3S2/c1-5-17-44(18-6-1)61(45-19-7-2-8-20-45)49-25-15-16-43(38-49)42-28-30-48(31-29-42)63(51-32-35-54-53-26-13-14-27-57(53)64-59(54)40-51)52-33-36-55-56-39-50(34-37-58(56)65-60(55)41-52)62(46-21-9-3-10-22-46)47-23-11-4-12-24-47/h1-41H
InChIKeyZMXITRLTENMRMT-UHFFFAOYSA-N
MW868.14 g/mol
LogP18.50
Rot. Bonds10

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

7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine (PubChem CID 131979873) has the molecular formula C60H41N3S2 and a molecular weight of 868.14 g/mol. Its IUPAC name is 7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
PubChem CID131979873
Molecular FormulaC60H41N3S2
Molecular Weight868.14 g/mol
Exact Mass867.27
IUPAC Name7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5c(c4)sc4ccc(N(c6ccccc6)c6ccccc6)cc45)cc3)c2)cc1
InChIInChI=1S/C60H41N3S2/c1-5-17-44(18-6-1)61(45-19-7-2-8-20-45)49-25-15-16-43(38-49)42-28-30-48(31-29-42)63(51-32-35-54-53-26-13-14-27-57(53)64-59(54)40-51)52-33-36-55-56-39-50(34-37-58(56)65-60(55)41-52)62(46-21-9-3-10-22-46)47-23-11-4-12-24-47/h1-41H
InChIKeyZMXITRLTENMRMT-UHFFFAOYSA-N
XLogP18.50
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.14
LogP ≤ 518.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
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
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123

Frequently Asked Questions

What is the IUPAC name of 7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine?
The IUPAC name of 7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine (CID 131979873) is 7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine.
What is the SMILES notation for 7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine?
The canonical SMILES for 7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine is c1ccc(N(c2ccccc2)c2cccc(-c3ccc(N(c4ccc5c(c4)sc4ccccc45)c4ccc5c(c4)sc4ccc(N(c6ccccc6)c6ccccc6)cc45)cc3)c2)cc1.
What is the InChIKey of 7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine?
The InChIKey is ZMXITRLTENMRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3S2/c1-5-17-44(18-6-1)61(45-19-7-2-8-20-45)49-25-15-16-43(38-49)42-28-30-48(31-29-42)63(51-32-35-54-53-26-13-14-27-57(53)64-59(54)40-51)52-33-36-55-56-39-50(34-37-58(56)65-60(55)41-52)62(46-21-9-3-10-22-46)47-23-11-4-12-24-47/h1-41H.
What are the key properties of 7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine?
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine has a molecular weight of 868.14 g/mol, XLogP of 18.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine is sourced from PubChem (CID 131979873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).