9,13-bis[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

C32H18F6N2S — CID 121384543

IUPAC9,13-bis[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(C2=c3sc4c(c3-c3ncccc32)-c2ncccc2C=4c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H18F6N2S/c1-15-9-17(13-19(11-15)31(33,34)35)23-21-5-3-7-39-27(21)25-26-28-22(6-4-8-40-28)24(30(26)41-29(23)25)18-10-16(2)12-20(14-18)32(36,37)38/h3-14H,1-2H3
InChIKeyDZNXDQFLAZRVFV-UHFFFAOYSA-N
MW576.57 g/mol
LogP7.65
Rot. Bonds2

About 9,13-bis[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

9,13-bis[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 121384543) has the molecular formula C32H18F6N2S and a molecular weight of 576.57 g/mol. Its IUPAC name is 9,13-bis[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 Name9,13-bis[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 CID121384543
Molecular FormulaC32H18F6N2S
Molecular Weight576.57 g/mol
Exact Mass576.11
IUPAC Name9,13-bis[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(C2=c3sc4c(c3-c3ncccc32)-c2ncccc2C=4c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H18F6N2S/c1-15-9-17(13-19(11-15)31(33,34)35)23-21-5-3-7-39-27(21)25-26-28-22(6-4-8-40-28)24(30(26)41-29(23)25)18-10-16(2)12-20(14-18)32(36,37)38/h3-14H,1-2H3
InChIKeyDZNXDQFLAZRVFV-UHFFFAOYSA-N
XLogP7.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,13-bis[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 9,13-bis[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 9,13-bis[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 121384543) is 9,13-bis[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 9,13-bis[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 9,13-bis[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(C2=c3sc4c(c3-c3ncccc32)-c2ncccc2C=4c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 9,13-bis[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 DZNXDQFLAZRVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F6N2S/c1-15-9-17(13-19(11-15)31(33,34)35)23-21-5-3-7-39-27(21)25-26-28-22(6-4-8-40-28)24(30(26)41-29(23)25)18-10-16(2)12-20(14-18)32(36,37)38/h3-14H,1-2H3.
What are the key properties of 9,13-bis[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?
9,13-bis[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 576.57 g/mol, XLogP of 7.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-bis[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 121384543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).