9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine

C38H22ClNS3 — CID 137471683

IUPAC9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine
SMILESClc1ccc2sc3sc4cc(N(c5ccccc5)c5ccc6c(c5)sc5cccc(-c7ccccc7)c56)ccc4c3c2c1
InChIInChI=1S/C38H22ClNS3/c39-24-14-19-32-31(20-24)37-30-18-16-27(22-35(30)43-38(37)42-32)40(25-10-5-2-6-11-25)26-15-17-29-34(21-26)41-33-13-7-12-28(36(29)33)23-8-3-1-4-9-23/h1-22H
InChIKeyZVJBUJHJCACVBN-UHFFFAOYSA-N
MW624.26 g/mol
LogP13.43
Rot. Bonds4

About 9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine

9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine (PubChem CID 137471683) has the molecular formula C38H22ClNS3 and a molecular weight of 624.26 g/mol. Its IUPAC name is 9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine.

Molecular Properties

Compound Name9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine
PubChem CID137471683
Molecular FormulaC38H22ClNS3
Molecular Weight624.26 g/mol
Exact Mass623.06
IUPAC Name9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine
SMILESClc1ccc2sc3sc4cc(N(c5ccccc5)c5ccc6c(c5)sc5cccc(-c7ccccc7)c56)ccc4c3c2c1
InChIInChI=1S/C38H22ClNS3/c39-24-14-19-32-31(20-24)37-30-18-16-27(22-35(30)43-38(37)42-32)40(25-10-5-2-6-11-25)26-15-17-29-34(21-26)41-33-13-7-12-28(36(29)33)23-8-3-1-4-9-23/h1-22H
InChIKeyZVJBUJHJCACVBN-UHFFFAOYSA-N
XLogP13.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.26
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine with MolForge

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Related Compounds

9-chloro-N-dibenzothiophen-4-yl-N-phenyl-[1]benzothiolo[2,3-b][1]benzothiol-3-amine
CID 137465757
N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037124
N-[4-(6-chloronaphthalen-1-yl)phenyl]-N-phenyldibenzothiophen-2-amine
CID 166917856
N-(4-dibenzothiophen-1-ylphenyl)-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 164831978
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-[9-(3-methylphenyl)dibenzothiophen-2-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 158836219
3-dibenzothiophen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
3-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 165085961
5-(4-dibenzothiophen-1-ylphenyl)-3-N-(3,5-diphenylphenyl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 122551978
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554
N-[9-(4-chlorophenyl)dibenzothiophen-2-yl]-N-phenyldibenzofuran-1-amine
CID 170046419
N-(3-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-3-amine
CID 167324291

Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine?
The IUPAC name of 9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine (CID 137471683) is 9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine.
What is the SMILES notation for 9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine?
The canonical SMILES for 9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine is Clc1ccc2sc3sc4cc(N(c5ccccc5)c5ccc6c(c5)sc5cccc(-c7ccccc7)c56)ccc4c3c2c1.
What is the InChIKey of 9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine?
The InChIKey is ZVJBUJHJCACVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22ClNS3/c39-24-14-19-32-31(20-24)37-30-18-16-27(22-35(30)43-38(37)42-32)40(25-10-5-2-6-11-25)26-15-17-29-34(21-26)41-33-13-7-12-28(36(29)33)23-8-3-1-4-9-23/h1-22H.
What are the key properties of 9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine?
9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine has a molecular weight of 624.26 g/mol, XLogP of 13.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-phenyl-N-(9-phenyldibenzothiophen-3-yl)-[1]benzothiolo[2,3-b][1]benzothiol-3-amine is sourced from PubChem (CID 137471683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).