7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene

C32H34F6N4S2 — CID 139093193

IUPAC7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
SMILESCCCc1c(CCC)n2nc(C(F)(F)F)cc2c2sccc12.CCCc1c(CCC)n2nc(C(F)(F)F)cc2c2sccc12
InChIInChI=1S/2C16H17F3N2S/c2*1-3-5-10-11-7-8-22-15(11)13-9-14(16(17,18)19)20-21(13)12(10)6-4-2/h2*7-9H,3-6H2,1-2H3
InChIKeyXGDMGMJJFJLBMG-UHFFFAOYSA-N
MW652.77 g/mol
LogP10.95
Rot. Bonds8

About 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene

7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene (PubChem CID 139093193) has the molecular formula C32H34F6N4S2 and a molecular weight of 652.77 g/mol. Its IUPAC name is 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene.

Molecular Properties

Compound Name7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
PubChem CID139093193
Molecular FormulaC32H34F6N4S2
Molecular Weight652.77 g/mol
Exact Mass652.21
IUPAC Name7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
SMILESCCCc1c(CCC)n2nc(C(F)(F)F)cc2c2sccc12.CCCc1c(CCC)n2nc(C(F)(F)F)cc2c2sccc12
InChIInChI=1S/2C16H17F3N2S/c2*1-3-5-10-11-7-8-22-15(11)13-9-14(16(17,18)19)20-21(13)12(10)6-4-2/h2*7-9H,3-6H2,1-2H3
InChIKeyXGDMGMJJFJLBMG-UHFFFAOYSA-N
XLogP10.95
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7,8-Dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
CID 139093194
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 140780443
4-(5-Methylthiophen-2-yl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 140780491
2,6-Dimethyl-4-propan-2-ylpyridine;3-methyl-2-propan-2-yl-1-benzothiophene;1-methyl-5-(5-propan-2-ylthiophen-2-yl)-3-(trifluoromethyl)pyrazole
CID 159507281
3-Pyridin-4-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]thieno[3,2-b]pyridine
CID 176160844
7-[(3E)-2,4-difluorobuta-1,3-dienyl]-4-[(E,1E)-1-(5,5-difluoro-4-methylidenepiperidin-3-ylidene)but-2-en-2-yl]-6-(5-propan-2-yl-1-propylpyrazol-3-yl)thieno[3,2-c]pyridine
CID 169135356

Frequently Asked Questions

What is the IUPAC name of 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The IUPAC name of 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene (CID 139093193) is 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene.
What is the SMILES notation for 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The canonical SMILES for 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene is CCCc1c(CCC)n2nc(C(F)(F)F)cc2c2sccc12.CCCc1c(CCC)n2nc(C(F)(F)F)cc2c2sccc12.
What is the InChIKey of 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The InChIKey is XGDMGMJJFJLBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17F3N2S/c2*1-3-5-10-11-7-8-22-15(11)13-9-14(16(17,18)19)20-21(13)12(10)6-4-2/h2*7-9H,3-6H2,1-2H3.
What are the key properties of 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene has a molecular weight of 652.77 g/mol, XLogP of 10.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dipropyl-11-(trifluoromethyl)-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene is sourced from PubChem (CID 139093193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).