6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene

C30H14F2S4 — CID 138554882

IUPAC6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
SMILESFc1ccccc1-c1cc2cc3c(cc2s1)sc1c2cc4cc(-c5ccccc5F)sc4cc2sc31
InChIInChI=1S/C30H14F2S4/c31-21-7-3-1-5-17(21)25-11-15-9-19-27(13-23(15)33-25)35-30-20-10-16-12-26(18-6-2-4-8-22(18)32)34-24(16)14-28(20)36-29(19)30/h1-14H
InChIKeyRDWCSPVBSIGGOF-UHFFFAOYSA-N
MW540.71 g/mol
LogP11.31
Rot. Bonds2

About 6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene

6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene (PubChem CID 138554882) has the molecular formula C30H14F2S4 and a molecular weight of 540.71 g/mol. Its IUPAC name is 6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene.

Molecular Properties

Compound Name6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
PubChem CID138554882
Molecular FormulaC30H14F2S4
Molecular Weight540.71 g/mol
Exact Mass539.99
IUPAC Name6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
SMILESFc1ccccc1-c1cc2cc3c(cc2s1)sc1c2cc4cc(-c5ccccc5F)sc4cc2sc31
InChIInChI=1S/C30H14F2S4/c31-21-7-3-1-5-17(21)25-11-15-9-19-27(13-23(15)33-25)35-30-20-10-16-12-26(18-6-2-4-8-22(18)32)34-24(16)14-28(20)36-29(19)30/h1-14H
InChIKeyRDWCSPVBSIGGOF-UHFFFAOYSA-N
XLogP11.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene with MolForge

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Related Compounds

7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363981
6-[6-(2-phenyl-1-benzothiophen-6-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167364033
2-(1-benzothiophen-2-yl)-6-fluorobenzaldehyde
CID 172649843
2-[2-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519656
6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 164729633
7-[6-(2-phenyl-1-benzothiophen-5-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363996
2,3-dichloro-5-(2-fluorophenyl)thiophene
CID 175608804
8-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 140901619
6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
CID 118333927
13,15,27-trithiaheptacyclo[14.11.0.02,14.03,12.05,10.017,26.019,24]heptacosa-1(16),2(14),3,5,7,9,11,17,19,21,23,25-dodecaene
CID 71255913
8,23-diphenyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2,4,6(10),7,11,13,17,19,21(25),26,28-dodecaene
CID 146356883
5-phenyl-12-(5-phenyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-12-yl)-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaene
CID 118593179

Frequently Asked Questions

What is the IUPAC name of 6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene?
The IUPAC name of 6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene (CID 138554882) is 6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene.
What is the SMILES notation for 6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene?
The canonical SMILES for 6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene is Fc1ccccc1-c1cc2cc3c(cc2s1)sc1c2cc4cc(-c5ccccc5F)sc4cc2sc31.
What is the InChIKey of 6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene?
The InChIKey is RDWCSPVBSIGGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F2S4/c31-21-7-3-1-5-17(21)25-11-15-9-19-27(13-23(15)33-25)35-30-20-10-16-12-26(18-6-2-4-8-22(18)32)34-24(16)14-28(20)36-29(19)30/h1-14H.
What are the key properties of 6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene?
6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene has a molecular weight of 540.71 g/mol, XLogP of 11.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-bis(2-fluorophenyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene is sourced from PubChem (CID 138554882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).