4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene

C33H19F3S2 — CID 58106502

IUPAC4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene
SMILESCCc1ccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2cc(-c3ccc(C(F)(F)F)cc3)sc2-4)cc1
InChIInChI=1S/C33H19F3S2/c1-2-17-3-5-18(6-4-17)27-15-25-21-11-12-22-26-16-28(19-7-9-20(10-8-19)33(34,35)36)38-32(26)24-14-13-23(31(25)37-27)29(21)30(22)24/h3-16H,2H2,1H3
InChIKeyNHTQISPSQMPMJC-UHFFFAOYSA-N
MW536.64 g/mol
LogP11.17
Rot. Bonds3

About 4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene

4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene (PubChem CID 58106502) has the molecular formula C33H19F3S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene.

Molecular Properties

Compound Name4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene
PubChem CID58106502
Molecular FormulaC33H19F3S2
Molecular Weight536.64 g/mol
Exact Mass536.09
IUPAC Name4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene
SMILESCCc1ccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2cc(-c3ccc(C(F)(F)F)cc3)sc2-4)cc1
InChIInChI=1S/C33H19F3S2/c1-2-17-3-5-18(6-4-17)27-15-25-21-11-12-22-26-16-28(19-7-9-20(10-8-19)33(34,35)36)38-32(26)24-14-13-23(31(25)37-27)29(21)30(22)24/h3-16H,2H2,1H3
InChIKeyNHTQISPSQMPMJC-UHFFFAOYSA-N
XLogP11.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene?
The IUPAC name of 4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene (CID 58106502) is 4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene.
What is the SMILES notation for 4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene?
The canonical SMILES for 4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene is CCc1ccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2cc(-c3ccc(C(F)(F)F)cc3)sc2-4)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene?
The InChIKey is NHTQISPSQMPMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19F3S2/c1-2-17-3-5-18(6-4-17)27-15-25-21-11-12-22-26-16-28(19-7-9-20(10-8-19)33(34,35)36)38-32(26)24-14-13-23(31(25)37-27)29(21)30(22)24/h3-16H,2H2,1H3.
What are the key properties of 4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene?
4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene has a molecular weight of 536.64 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-13-[4-(trifluoromethyl)phenyl]-3,14-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11(15),12,16-nonaene is sourced from PubChem (CID 58106502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).