3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione

C42H23F3N6O2S3 — CID 164759491

IUPAC3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2sc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6cc(C(F)(F)F)ccc56)c5nsnc54)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C42H23F3N6O2S3/c1-20-7-12-23(13-8-20)51(24-14-9-21(2)10-15-24)41-27-6-4-3-5-26(27)40(54-41)31-18-28-29(33-35(31)49-55-47-33)19-32(37-34(28)48-56-50-37)46-36-25-16-11-22(42(43,44)45)17-30(25)38(52)39(36)53/h3-19H,1-2H3/b46-36-
InChIKeyHTJOCOGTXJTLJT-WRGIGJAVSA-N
MW796.88 g/mol
LogP10.82
Rot. Bonds5

About 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione

3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 164759491) has the molecular formula C42H23F3N6O2S3 and a molecular weight of 796.88 g/mol. Its IUPAC name is 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

Compound Name3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
PubChem CID164759491
Molecular FormulaC42H23F3N6O2S3
Molecular Weight796.88 g/mol
Exact Mass796.10
IUPAC Name3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2sc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6cc(C(F)(F)F)ccc56)c5nsnc54)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C42H23F3N6O2S3/c1-20-7-12-23(13-8-20)51(24-14-9-21(2)10-15-24)41-27-6-4-3-5-26(27)40(54-41)31-18-28-29(33-35(31)49-55-47-33)19-32(37-34(28)48-56-50-37)46-36-25-16-11-22(42(43,44)45)17-30(25)38(52)39(36)53/h3-19H,1-2H3/b46-36-
InChIKeyHTJOCOGTXJTLJT-WRGIGJAVSA-N
XLogP10.82
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?
The IUPAC name of 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione (CID 164759491) is 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione.
What is the SMILES notation for 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?
The canonical SMILES for 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is Cc1ccc(N(c2ccc(C)cc2)c2sc(-c3cc4c(cc(/N=c5\c(=O)c(=O)c6cc(C(F)(F)F)ccc56)c5nsnc54)c4nsnc34)c3ccccc23)cc1.
What is the InChIKey of 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?
The InChIKey is HTJOCOGTXJTLJT-WRGIGJAVSA-N. The full InChI is InChI=1S/C42H23F3N6O2S3/c1-20-7-12-23(13-8-20)51(24-14-9-21(2)10-15-24)41-27-6-4-3-5-26(27)40(54-41)31-18-28-29(33-35(31)49-55-47-33)19-32(37-34(28)48-56-50-37)46-36-25-16-11-22(42(43,44)45)17-30(25)38(52)39(36)53/h3-19H,1-2H3/b46-36-.
What are the key properties of 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione?
3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione has a molecular weight of 796.88 g/mol, XLogP of 10.82, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]imino]-6-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164759491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).