N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline

C49H32N2S2 — CID 171411412

IUPACN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4ccc(-c5ccc6c(c5)sc5ccc7nc(-c8ccccc8)sc7c56)cc4)c3)cc2)cc1
InChIInChI=1S/C49H32N2S2/c1-4-11-33(12-5-1)34-19-21-35(22-20-34)38-15-10-18-42(31-38)51(40-16-8-3-9-17-40)41-26-23-36(24-27-41)39-25-28-43-46(32-39)52-45-30-29-44-48(47(43)45)53-49(50-44)37-13-6-2-7-14-37/h1-32H
InChIKeyFDNTZAFZECJPHY-UHFFFAOYSA-N
MW712.94 g/mol
LogP14.80
Rot. Bonds7

About N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline

N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline (PubChem CID 171411412) has the molecular formula C49H32N2S2 and a molecular weight of 712.94 g/mol. Its IUPAC name is N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
PubChem CID171411412
Molecular FormulaC49H32N2S2
Molecular Weight712.94 g/mol
Exact Mass712.20
IUPAC NameN-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4ccc(-c5ccc6c(c5)sc5ccc7nc(-c8ccccc8)sc7c56)cc4)c3)cc2)cc1
InChIInChI=1S/C49H32N2S2/c1-4-11-33(12-5-1)34-19-21-35(22-20-34)38-15-10-18-42(31-38)51(40-16-8-3-9-17-40)41-26-23-36(24-27-41)39-25-28-43-46(32-39)52-45-30-29-44-48(47(43)45)53-49(50-44)37-13-6-2-7-14-37/h1-32H
InChIKeyFDNTZAFZECJPHY-UHFFFAOYSA-N
XLogP14.80
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411267
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]naphthalen-2-amine
CID 171411508
N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 171411658
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411525
2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411837
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-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411605
N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 163963879
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167125172
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051
2-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453330

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline?
The IUPAC name of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline (CID 171411412) is N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline.
What is the SMILES notation for N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline?
The canonical SMILES for N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4ccc(-c5ccc6c(c5)sc5ccc7nc(-c8ccccc8)sc7c56)cc4)c3)cc2)cc1.
What is the InChIKey of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline?
The InChIKey is FDNTZAFZECJPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2S2/c1-4-11-33(12-5-1)34-19-21-35(22-20-34)38-15-10-18-42(31-38)51(40-16-8-3-9-17-40)41-26-23-36(24-27-41)39-25-28-43-46(32-39)52-45-30-29-44-48(47(43)45)53-49(50-44)37-13-6-2-7-14-37/h1-32H.
What are the key properties of N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline?
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline has a molecular weight of 712.94 g/mol, XLogP of 14.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline is sourced from PubChem (CID 171411412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).