4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene

C30H14F2S2 — CID 58106565

IUPAC4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene
SMILESFc1cccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2sc(-c3cccc(F)c3)cc2-4)c1
InChIInChI=1S/C30H14F2S2/c31-17-5-1-3-15(11-17)25-13-23-19-7-10-22-28-20(8-9-21(27(19)28)29(23)33-25)24-14-26(34-30(22)24)16-4-2-6-18(32)12-16/h1-14H
InChIKeyLMGWWDYTYAFQCV-UHFFFAOYSA-N
MW476.57 g/mol
LogP9.87
Rot. Bonds2

About 4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene

4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene (PubChem CID 58106565) has the molecular formula C30H14F2S2 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene.

Molecular Properties

Compound Name4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene
PubChem CID58106565
Molecular FormulaC30H14F2S2
Molecular Weight476.57 g/mol
Exact Mass476.05
IUPAC Name4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene
SMILESFc1cccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2sc(-c3cccc(F)c3)cc2-4)c1
InChIInChI=1S/C30H14F2S2/c31-17-5-1-3-15(11-17)25-13-23-19-7-10-22-28-20(8-9-21(27(19)28)29(23)33-25)24-14-26(34-30(22)24)16-4-2-6-18(32)12-16/h1-14H
InChIKeyLMGWWDYTYAFQCV-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene?
The IUPAC name of 4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene (CID 58106565) is 4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene.
What is the SMILES notation for 4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene?
The canonical SMILES for 4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene is Fc1cccc(-c2cc3c(s2)-c2ccc4c5c(ccc-3c25)-c2sc(-c3cccc(F)c3)cc2-4)c1.
What is the InChIKey of 4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene?
The InChIKey is LMGWWDYTYAFQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F2S2/c31-17-5-1-3-15(11-17)25-13-23-19-7-10-22-28-20(8-9-21(27(19)28)29(23)33-25)24-14-26(34-30(22)24)16-4-2-6-18(32)12-16/h1-14H.
What are the key properties of 4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene?
4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene has a molecular weight of 476.57 g/mol, XLogP of 9.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-bis(3-fluorophenyl)-3,12-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(19),2(6),4,7,9,11(15),13,16(20),17-nonaene is sourced from PubChem (CID 58106565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).