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

C43H26N2S3 — CID 171411531

IUPACN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-4-amine
SMILESc1ccc(-c2nc3c(ccc4sc5ccc(-c6ccc(N(c7ccccc7)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)34-26-29(20-23-37(34)46-38)27-18-21-31(22-19-27)45(30-12-5-2-6-13-30)35-16-9-15-33-32-14-7-8-17-36(32)47-42(33)35/h1-26H
InChIKeyAXCHXASJIDJRHY-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-4-amine

N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-4-amine (PubChem CID 171411531) 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-4-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-4-amine
PubChem CID171411531
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-4-amine
SMILESc1ccc(-c2nc3c(ccc4sc5ccc(-c6ccc(N(c7ccccc7)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)34-26-29(20-23-37(34)46-38)27-18-21-31(22-19-27)45(30-12-5-2-6-13-30)35-16-9-15-33-32-14-7-8-17-36(32)47-42(33)35/h1-26H
InChIKeyAXCHXASJIDJRHY-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-9-yl)phenyl]dibenzothiophen-3-amine
CID 171411640
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
CID 171411535
N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzothiophen-4-amine
CID 164962758
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411794
3-N-[4-(N-[8-[3-(N-[3-(N-[4-(N-dibenzothiophen-4-ylanilino)phenyl]anilino)phenyl]anilino)phenyl]dibenzothiophen-2-yl]anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 163460336
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
CID 171411539
N-dibenzothiophen-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411554
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
N-(4-dibenzothiophen-2-ylphenyl)-N-phenylnaphthalen-1-amine
CID 118405930
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-(4-dibenzothiophen-2-ylphenyl)-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167397750

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-4-amine?
The IUPAC name of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-4-amine (CID 171411531) is N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-4-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-4-amine?
The canonical SMILES for N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-4-amine is c1ccc(-c2nc3c(ccc4sc5ccc(-c6ccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)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-4-amine?
The InChIKey is AXCHXASJIDJRHY-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)34-26-29(20-23-37(34)46-38)27-18-21-31(22-19-27)45(30-12-5-2-6-13-30)35-16-9-15-33-32-14-7-8-17-36(32)47-42(33)35/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-4-amine?
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-4-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-4-amine is sourced from PubChem (CID 171411531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).