N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine

C43H28N2S2 — CID 163963879

IUPACN-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2cccc(N(c3cccc(-c4ccc5sc(-c6ccccc6)nc5c4)c3)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C43H28N2S2/c1-3-11-29(12-4-1)31-15-9-17-34(25-31)45(36-22-23-38-37-19-7-8-20-40(37)46-42(38)28-36)35-18-10-16-32(26-35)33-21-24-41-39(27-33)44-43(47-41)30-13-5-2-6-14-30/h1-28H
InChIKeySJXRRJBAZVKLLT-UHFFFAOYSA-N
MW636.85 g/mol
LogP13.14
Rot. Bonds6

About N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine

N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 163963879) has the molecular formula C43H28N2S2 and a molecular weight of 636.85 g/mol. Its IUPAC name is N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
PubChem CID163963879
Molecular FormulaC43H28N2S2
Molecular Weight636.85 g/mol
Exact Mass636.17
IUPAC NameN-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2cccc(N(c3cccc(-c4ccc5sc(-c6ccccc6)nc5c4)c3)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C43H28N2S2/c1-3-11-29(12-4-1)31-15-9-17-34(25-31)45(36-22-23-38-37-19-7-8-20-40(37)46-42(38)28-36)35-18-10-16-32(26-35)33-21-24-41-39(27-33)44-43(47-41)30-13-5-2-6-14-30/h1-28H
InChIKeySJXRRJBAZVKLLT-UHFFFAOYSA-N
XLogP13.14
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.85
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine
CID 174247864
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 171411640
N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine
CID 163724214
2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411267
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
N-[7-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174256225
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
CID 171411412
N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 171411658
N-dibenzothiophen-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411554
N,N-diphenyl-4-[2-[5-[4-(N-phenylanilino)phenyl]-1,3-benzothiazol-2-yl]-1,3-benzothiazol-5-yl]aniline
CID 153182359

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine (CID 163963879) is N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2cccc(N(c3cccc(-c4ccc5sc(-c6ccccc6)nc5c4)c3)c3ccc4c(c3)sc3ccccc34)c2)cc1.
What is the InChIKey of N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is SJXRRJBAZVKLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2S2/c1-3-11-29(12-4-1)31-15-9-17-34(25-31)45(36-22-23-38-37-19-7-8-20-40(37)46-42(38)28-36)35-18-10-16-32(26-35)33-21-24-41-39(27-33)44-43(47-41)30-13-5-2-6-14-30/h1-28H.
What are the key properties of N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine?
N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 636.85 g/mol, XLogP of 13.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 163963879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).