9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene

C32H21F3N2S — CID 134185494

IUPAC9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
SMILESCc1cc(C)cc(C2=c3sc4c(c3-c3ncccc32)-c2ncccc2C=4c2cc(C)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H21F3N2S/c1-16-10-17(2)12-19(11-16)24-22-6-4-8-36-28(22)26-27-29-23(7-5-9-37-29)25(31(27)38-30(24)26)20-13-18(3)14-21(15-20)32(33,34)35/h4-15H,1-3H3
InChIKeyYTLNADUBFHHRAS-UHFFFAOYSA-N
MW522.60 g/mol
LogP6.94
Rot. Bonds2

About 9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene

9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene (PubChem CID 134185494) has the molecular formula C32H21F3N2S and a molecular weight of 522.60 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene.

Molecular Properties

Compound Name9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
PubChem CID134185494
Molecular FormulaC32H21F3N2S
Molecular Weight522.60 g/mol
Exact Mass522.14
IUPAC Name9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
SMILESCc1cc(C)cc(C2=c3sc4c(c3-c3ncccc32)-c2ncccc2C=4c2cc(C)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H21F3N2S/c1-16-10-17(2)12-19(11-16)24-22-6-4-8-36-28(22)26-27-29-23(7-5-9-37-29)25(31(27)38-30(24)26)20-13-18(3)14-21(15-20)32(33,34)35/h4-15H,1-3H3
InChIKeyYTLNADUBFHHRAS-UHFFFAOYSA-N
XLogP6.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene?
The IUPAC name of 9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene (CID 134185494) is 9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene.
What is the SMILES notation for 9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene?
The canonical SMILES for 9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene is Cc1cc(C)cc(C2=c3sc4c(c3-c3ncccc32)-c2ncccc2C=4c2cc(C)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene?
The InChIKey is YTLNADUBFHHRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N2S/c1-16-10-17(2)12-19(11-16)24-22-6-4-8-36-28(22)26-27-29-23(7-5-9-37-29)25(31(27)38-30(24)26)20-13-18(3)14-21(15-20)32(33,34)35/h4-15H,1-3H3.
What are the key properties of 9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene?
9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene has a molecular weight of 522.60 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene is sourced from PubChem (CID 134185494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).