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

C43H26N2S3 — CID 171411640

IUPACN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2nc3c(ccc4sc5ccc(-c6ccc(N(c7ccccc7)c7ccc8c(c7)sc7ccccc78)cc6)cc5c43)s2)cc1
InChIInChI=1S/C43H26N2S3/c1-3-9-28(10-4-1)43-44-42-39(48-43)24-23-38-41(42)35-25-29(17-22-37(35)46-38)27-15-18-31(19-16-27)45(30-11-5-2-6-12-30)32-20-21-34-33-13-7-8-14-36(33)47-40(34)26-32/h1-26H
InChIKeyAIEOXDKXBGRXIB-UHFFFAOYSA-N
MW666.90 g/mol
LogP13.84
Rot. Bonds5

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

N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 171411640) has the molecular formula C43H26N2S3 and a molecular weight of 666.90 g/mol. Its IUPAC name is N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
PubChem CID171411640
Molecular FormulaC43H26N2S3
Molecular Weight666.90 g/mol
Exact Mass666.13
IUPAC NameN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2nc3c(ccc4sc5ccc(-c6ccc(N(c7ccccc7)c7ccc8c(c7)sc7ccccc78)cc6)cc5c43)s2)cc1
InChIInChI=1S/C43H26N2S3/c1-3-9-28(10-4-1)43-44-42-39(48-43)24-23-38-41(42)35-25-29(17-22-37(35)46-38)27-15-18-31(19-16-27)45(30-11-5-2-6-12-30)32-20-21-34-33-13-7-8-14-36(33)47-40(34)26-32/h1-26H
InChIKeyAIEOXDKXBGRXIB-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

N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051
N-dibenzothiophen-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411554
N-dibenzofuran-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-2-amine
CID 171411304
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 171411531
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine
CID 171411363
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
CID 171411539
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
CID 171411535
N-dibenzofuran-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411564
N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 163963879
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411885
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 171411457
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411794

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine (CID 171411640) is N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine is c1ccc(-c2nc3c(ccc4sc5ccc(-c6ccc(N(c7ccccc7)c7ccc8c(c7)sc7ccccc78)cc6)cc5c43)s2)cc1.
What is the InChIKey of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is AIEOXDKXBGRXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2S3/c1-3-9-28(10-4-1)43-44-42-39(48-43)24-23-38-41(42)35-25-29(17-22-37(35)46-38)27-15-18-31(19-16-27)45(30-11-5-2-6-12-30)32-20-21-34-33-13-7-8-14-36(33)47-40(34)26-32/h1-26H.
What are the key properties of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine?
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-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-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 171411640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).