2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole

C32H18F6N2S2 — CID 58028261

IUPAC2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESCc1c2ccc(-c3nc4ccc(C(F)(F)F)cc4s3)cc2c(C)c2ccc(-c3nc4ccc(C(F)(F)F)cc4s3)cc12
InChIInChI=1S/C32H18F6N2S2/c1-15-21-7-3-18(30-40-26-10-6-20(32(36,37)38)14-28(26)42-30)12-24(21)16(2)22-8-4-17(11-23(15)22)29-39-25-9-5-19(31(33,34)35)13-27(25)41-29/h3-14H,1-2H3
InChIKeyOWEMSRJCKXEOEB-UHFFFAOYSA-N
MW608.63 g/mol
LogP11.20
Rot. Bonds2

About 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole

2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 58028261) has the molecular formula C32H18F6N2S2 and a molecular weight of 608.63 g/mol. Its IUPAC name is 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole
PubChem CID58028261
Molecular FormulaC32H18F6N2S2
Molecular Weight608.63 g/mol
Exact Mass608.08
IUPAC Name2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESCc1c2ccc(-c3nc4ccc(C(F)(F)F)cc4s3)cc2c(C)c2ccc(-c3nc4ccc(C(F)(F)F)cc4s3)cc12
InChIInChI=1S/C32H18F6N2S2/c1-15-21-7-3-18(30-40-26-10-6-20(32(36,37)38)14-28(26)42-30)12-24(21)16(2)22-8-4-17(11-23(15)22)29-39-25-9-5-19(31(33,34)35)13-27(25)41-29/h3-14H,1-2H3
InChIKeyOWEMSRJCKXEOEB-UHFFFAOYSA-N
XLogP11.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole (CID 58028261) is 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole is Cc1c2ccc(-c3nc4ccc(C(F)(F)F)cc4s3)cc2c(C)c2ccc(-c3nc4ccc(C(F)(F)F)cc4s3)cc12.
What is the InChIKey of 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is OWEMSRJCKXEOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F6N2S2/c1-15-21-7-3-18(30-40-26-10-6-20(32(36,37)38)14-28(26)42-30)12-24(21)16(2)22-8-4-17(11-23(15)22)29-39-25-9-5-19(31(33,34)35)13-27(25)41-29/h3-14H,1-2H3.
What are the key properties of 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole?
2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 608.63 g/mol, XLogP of 11.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 58028261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).