N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine

C43H26N2S3 — CID 171411535

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
SMILESc1ccc(-c2nc3c(ccc4sc5ccc(N(c6ccccc6)c6ccc(-c7cccc8c7sc7ccccc78)cc6)cc5c43)s2)cc1
InChIInChI=1S/C43H26N2S3/c1-3-10-28(11-4-1)43-44-41-39(48-43)25-24-38-40(41)35-26-31(22-23-37(35)46-38)45(29-12-5-2-6-13-29)30-20-18-27(19-21-30)32-15-9-16-34-33-14-7-8-17-36(33)47-42(32)34/h1-26H
InChIKeyJJSCALKBXAOZQX-UHFFFAOYSA-N
MW666.90 g/mol
LogP13.84
Rot. Bonds5

About N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine

N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine (PubChem CID 171411535) has the molecular formula C43H26N2S3 and a molecular weight of 666.90 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
PubChem CID171411535
Molecular FormulaC43H26N2S3
Molecular Weight666.90 g/mol
Exact Mass666.13
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
SMILESc1ccc(-c2nc3c(ccc4sc5ccc(N(c6ccccc6)c6ccc(-c7cccc8c7sc7ccccc78)cc6)cc5c43)s2)cc1
InChIInChI=1S/C43H26N2S3/c1-3-10-28(11-4-1)43-44-41-39(48-43)25-24-38-40(41)35-26-31(22-23-37(35)46-38)45(29-12-5-2-6-13-29)30-20-18-27(19-21-30)32-15-9-16-34-33-14-7-8-17-36(33)47-42(32)34/h1-26H
InChIKeyJJSCALKBXAOZQX-UHFFFAOYSA-N
XLogP13.84
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411794
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 171411531
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 171411640
N-dibenzothiophen-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411554
3-N-dibenzothiophen-2-yl-1-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 118605050
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
CID 171411539
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 90351007
N-[4-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 153300486
N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline
CID 171411617

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine (CID 171411535) is N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine is c1ccc(-c2nc3c(ccc4sc5ccc(N(c6ccccc6)c6ccc(-c7cccc8c7sc7ccccc78)cc6)cc5c43)s2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine?
The InChIKey is JJSCALKBXAOZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2S3/c1-3-10-28(11-4-1)43-44-41-39(48-43)25-24-38-40(41)35-26-31(22-23-37(35)46-38)45(29-12-5-2-6-13-29)30-20-18-27(19-21-30)32-15-9-16-34-33-14-7-8-17-36(33)47-42(32)34/h1-26H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine has a molecular weight of 666.90 g/mol, XLogP of 13.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine is sourced from PubChem (CID 171411535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).