7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine

C42H28N2S3 — CID 161333669

IUPAC7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc2S3)cc1
InChIInChI=1S/C42H28N2S3/c1-4-12-29(13-5-1)43(30-14-6-2-7-15-30)33-21-24-39-41(27-33)46-40-25-22-34(28-42(40)47-39)44(31-16-8-3-9-17-31)32-20-23-38-36(26-32)35-18-10-11-19-37(35)45-38/h1-28H
InChIKeyGWGFHDVLAALLJQ-UHFFFAOYSA-N
MW656.90 g/mol
LogP13.61
Rot. Bonds6

About 7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine

7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine (PubChem CID 161333669) has the molecular formula C42H28N2S3 and a molecular weight of 656.90 g/mol. Its IUPAC name is 7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine.

Molecular Properties

Compound Name7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine
PubChem CID161333669
Molecular FormulaC42H28N2S3
Molecular Weight656.90 g/mol
Exact Mass656.14
IUPAC Name7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc2S3)cc1
InChIInChI=1S/C42H28N2S3/c1-4-12-29(13-5-1)43(30-14-6-2-7-15-30)33-21-24-39-41(27-33)46-40-25-22-34(28-42(40)47-39)44(31-16-8-3-9-17-31)32-20-23-38-36(26-32)35-18-10-11-19-37(35)45-38/h1-28H
InChIKeyGWGFHDVLAALLJQ-UHFFFAOYSA-N
XLogP13.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-N-dibenzothiophen-2-yl-N-phenylthianthren-2-amine
CID 154971789
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-dibenzothiophen-2-yl-N-phenyl-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-2-amine
CID 147492660
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
9-chloro-N-dibenzothiophen-2-yl-N-phenyldibenzothiophen-2-amine
CID 139525351
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-dibenzothiophen-2-yl-7-(3,5-dichlorophenyl)-N-phenyldibenzothiophen-2-amine
CID 146588785
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252

Frequently Asked Questions

What is the IUPAC name of 7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine?
The IUPAC name of 7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine (CID 161333669) is 7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine.
What is the SMILES notation for 7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine?
The canonical SMILES for 7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc2S3)cc1.
What is the InChIKey of 7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine?
The InChIKey is GWGFHDVLAALLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2S3/c1-4-12-29(13-5-1)43(30-14-6-2-7-15-30)33-21-24-39-41(27-33)46-40-25-22-34(28-42(40)47-39)44(31-16-8-3-9-17-31)32-20-23-38-36(26-32)35-18-10-11-19-37(35)45-38/h1-28H.
What are the key properties of 7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine?
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine has a molecular weight of 656.90 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine is sourced from PubChem (CID 161333669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).