4,13-bis(3-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),13,16-octaene

C30H16F2S2 — CID 71263518

IUPAC4,13-bis(3-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),13,16-octaene
SMILESFc1cccc(C2=CC3c4ccc5c6c(ccc(c46)C3S2)-c2cc(-c3cccc(F)c3)sc2-5)c1
InChIInChI=1S/C30H16F2S2/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/h1-14,23,29H
InChIKeyVOWMSIDOPKFFPM-UHFFFAOYSA-N
MW478.59 g/mol
LogP9.42
Rot. Bonds2

About 4,13-bis(3-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),13,16-octaene

4,13-bis(3-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),13,16-octaene (PubChem CID 71263518) has the molecular formula C30H16F2S2 and a molecular weight of 478.59 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(18),2(6),4,7(19),8,10(20),13,16-octaene.

Molecular Properties

Compound Name4,13-bis(3-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),13,16-octaene
PubChem CID71263518
Molecular FormulaC30H16F2S2
Molecular Weight478.59 g/mol
Exact Mass478.07
IUPAC Name4,13-bis(3-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),13,16-octaene
SMILESFc1cccc(C2=CC3c4ccc5c6c(ccc(c46)C3S2)-c2cc(-c3cccc(F)c3)sc2-5)c1
InChIInChI=1S/C30H16F2S2/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/h1-14,23,29H
InChIKeyVOWMSIDOPKFFPM-UHFFFAOYSA-N
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 59.42
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(18),2(6),4,7(19),8,10(20),13,16-octaene with MolForge

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Related Compounds

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2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene
CID 58090528
1-fluoro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 46313769
5-(3-fluorophenyl)thiophene-2-carbaldehyde
CID 3578053
2-fluoro-1,4-bis(3-fluorophenyl)benzene
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3,10,17,20-tetrakis(3-fluorophenyl)heptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
CID 121401505
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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(18),2(6),4,7(19),8,10(20),13,16-octaene?
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(18),2(6),4,7(19),8,10(20),13,16-octaene (CID 71263518) is 4,13-bis(3-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),13,16-octaene.
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(18),2(6),4,7(19),8,10(20),13,16-octaene?
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(18),2(6),4,7(19),8,10(20),13,16-octaene is Fc1cccc(C2=CC3c4ccc5c6c(ccc(c46)C3S2)-c2cc(-c3cccc(F)c3)sc2-5)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(18),2(6),4,7(19),8,10(20),13,16-octaene?
The InChIKey is VOWMSIDOPKFFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F2S2/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/h1-14,23,29H.
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(18),2(6),4,7(19),8,10(20),13,16-octaene?
4,13-bis(3-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),13,16-octaene has a molecular weight of 478.59 g/mol, XLogP of 9.42, 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(18),2(6),4,7(19),8,10(20),13,16-octaene is sourced from PubChem (CID 71263518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).