4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene

C32H19FS2 — CID 58106440

IUPAC4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene
SMILESCCc1ccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2sc(-c3ccc(F)cc3)cc2-4)cc1
InChIInChI=1S/C32H19FS2/c1-2-17-3-5-18(6-4-17)27-15-25-21-11-14-24-30-22(12-13-23(29(21)30)31(25)34-27)26-16-28(35-32(24)26)19-7-9-20(33)10-8-19/h3-16H,2H2,1H3
InChIKeyUYACRXAOTDMELT-UHFFFAOYSA-N
MW486.64 g/mol
LogP10.29
Rot. Bonds3

About 4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene

4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene (PubChem CID 58106440) has the molecular formula C32H19FS2 and a molecular weight of 486.64 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene.

Molecular Properties

Compound Name4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene
PubChem CID58106440
Molecular FormulaC32H19FS2
Molecular Weight486.64 g/mol
Exact Mass486.09
IUPAC Name4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene
SMILESCCc1ccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2sc(-c3ccc(F)cc3)cc2-4)cc1
InChIInChI=1S/C32H19FS2/c1-2-17-3-5-18(6-4-17)27-15-25-21-11-14-24-30-22(12-13-23(29(21)30)31(25)34-27)26-16-28(35-32(24)26)19-7-9-20(33)10-8-19/h3-16H,2H2,1H3
InChIKeyUYACRXAOTDMELT-UHFFFAOYSA-N
XLogP10.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene?
The IUPAC name of 4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene (CID 58106440) is 4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene.
What is the SMILES notation for 4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene?
The canonical SMILES for 4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene is CCc1ccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2sc(-c3ccc(F)cc3)cc2-4)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene?
The InChIKey is UYACRXAOTDMELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19FS2/c1-2-17-3-5-18(6-4-17)27-15-25-21-11-14-24-30-22(12-13-23(29(21)30)31(25)34-27)26-16-28(35-32(24)26)19-7-9-20(33)10-8-19/h3-16H,2H2,1H3.
What are the key properties of 4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene?
4-(4-ethylphenyl)-13-(4-fluorophenyl)-3,12-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),13,16-nonaene has a molecular weight of 486.64 g/mol, XLogP of 10.29, 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-fluorophenyl)-3,12-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),13,16-nonaene is sourced from PubChem (CID 58106440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).