2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C37H27ClN2S — CID 165043340

IUPAC2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCc1cc2ccccc2c2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3Cl)csc12
InChIInChI=1S/C37H27ClN2S/c1-26-24-27-14-11-12-21-31(27)35-34(25-41-37(26)35)40(30-19-9-4-10-20-30)33-23-13-22-32(36(33)38)39(28-15-5-2-6-16-28)29-17-7-3-8-18-29/h2-25H,1H3
InChIKeyXQRYFBXIIGBQLK-UHFFFAOYSA-N
MW567.16 g/mol
LogP11.96
Rot. Bonds6

About 2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 165043340) has the molecular formula C37H27ClN2S and a molecular weight of 567.16 g/mol. Its IUPAC name is 2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
PubChem CID165043340
Molecular FormulaC37H27ClN2S
Molecular Weight567.16 g/mol
Exact Mass566.16
IUPAC Name2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCc1cc2ccccc2c2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3Cl)csc12
InChIInChI=1S/C37H27ClN2S/c1-26-24-27-14-11-12-21-31(27)35-34(25-41-37(26)35)40(30-19-9-4-10-20-30)33-23-13-22-32(36(33)38)39(28-15-5-2-6-16-28)29-17-7-3-8-18-29/h2-25H,1H3
InChIKeyXQRYFBXIIGBQLK-UHFFFAOYSA-N
XLogP11.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.16
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 161400341
2-chloro-1-N,1-N,3-N-triphenyl-3-N-thieno[2,3-b][1]benzothiol-1-ylbenzene-1,3-diamine
CID 164802555
N-(3,4-dimethylphenyl)-N-phenylnaphthalen-1-amine
CID 123561846
1-N,4-N-bis(6-chloronaphthalen-1-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 19842977
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
2-chloro-1-N,1-N,3-N-triphenyl-3-N-thieno[2,3-b][1]benzothiol-1-ylbenzene-1,3-diamine;N-(2,3-dichlorophenyl)-N-phenylthieno[2,3-b][1]benzothiol-1-amine;N-phenylaniline
CID 165105725
2-chloro-1-N,3-N-bis(3-chlorophenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 134305211
1-N-[4-[4-(N-naphthalen-1-ylanilino)-N-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]-1-N,4-N,4-N-tris[4-(N-naphthalen-1-ylanilino)phenyl]benzene-1,4-diamine
CID 122607218
4-N-naphthalen-1-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 22218375
N-(2,3-dichlorophenyl)-9-methyl-N-phenylbenzo[f][1]benzofuran-3-amine
CID 165013737
N-[4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 123965706
N,N-diphenylnaphthalen-1-amine
CID 11392281

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The IUPAC name of 2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 165043340) is 2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.
What is the SMILES notation for 2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The canonical SMILES for 2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is Cc1cc2ccccc2c2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3Cl)csc12.
What is the InChIKey of 2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The InChIKey is XQRYFBXIIGBQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27ClN2S/c1-26-24-27-14-11-12-21-31(27)35-34(25-41-37(26)35)40(30-19-9-4-10-20-30)33-23-13-22-32(36(33)38)39(28-15-5-2-6-16-28)29-17-7-3-8-18-29/h2-25H,1H3.
What are the key properties of 2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 567.16 g/mol, XLogP of 11.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 165043340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).