2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C22H12F6N4S2 — CID 135271164

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESCc1cc(C)cc(-c2c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nsnc24)N=S=N3)c1
InChIInChI=1S/C22H12F6N4S2/c1-9-3-10(2)5-11(4-9)15-17-19(31-33-29-17)16(20-18(15)30-34-32-20)12-6-13(21(23,24)25)8-14(7-12)22(26,27)28/h3-8H,1-2H3
InChIKeyKAYSXWAVGZIQHA-UHFFFAOYSA-N
MW510.49 g/mol
LogP8.41
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 135271164) has the molecular formula C22H12F6N4S2 and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
PubChem CID135271164
Molecular FormulaC22H12F6N4S2
Molecular Weight510.49 g/mol
Exact Mass510.04
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESCc1cc(C)cc(-c2c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nsnc24)N=S=N3)c1
InChIInChI=1S/C22H12F6N4S2/c1-9-3-10(2)5-11(4-9)15-17-19(31-33-29-17)16(20-18(15)30-34-32-20)12-6-13(21(23,24)25)8-14(7-12)22(26,27)28/h3-8H,1-2H3
InChIKeyKAYSXWAVGZIQHA-UHFFFAOYSA-N
XLogP8.41
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 135271164) is 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is Cc1cc(C)cc(-c2c3c(c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4nsnc24)N=S=N3)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The InChIKey is KAYSXWAVGZIQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N4S2/c1-9-3-10(2)5-11(4-9)15-17-19(31-33-29-17)16(20-18(15)30-34-32-20)12-6-13(21(23,24)25)8-14(7-12)22(26,27)28/h3-8H,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 510.49 g/mol, XLogP of 8.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 135271164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).