6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene

C20H8F6S2 — CID 88902918

IUPAC6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene
SMILESFC(F)(F)c1cc2c(ccc3cc4c(ccc5sc(C(F)(F)F)cc54)cc32)s1
InChIInChI=1S/C20H8F6S2/c21-19(22,23)17-7-13-11-6-10-2-4-16-14(8-18(28-16)20(24,25)26)12(10)5-9(11)1-3-15(13)27-17/h1-8H
InChIKeyNUUCHMKEUSTHIE-UHFFFAOYSA-N
MW426.41 g/mol
LogP8.46
Rot. Bonds

About 6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene

6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene (PubChem CID 88902918) has the molecular formula C20H8F6S2 and a molecular weight of 426.41 g/mol. Its IUPAC name is 6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene.

Molecular Properties

Compound Name6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene
PubChem CID88902918
Molecular FormulaC20H8F6S2
Molecular Weight426.41 g/mol
Exact Mass426.00
IUPAC Name6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene
SMILESFC(F)(F)c1cc2c(ccc3cc4c(ccc5sc(C(F)(F)F)cc54)cc32)s1
InChIInChI=1S/C20H8F6S2/c21-19(22,23)17-7-13-11-6-10-2-4-16-14(8-18(28-16)20(24,25)26)12(10)5-9(11)1-3-15(13)27-17/h1-8H
InChIKeyNUUCHMKEUSTHIE-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.41
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene with MolForge

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Related Compounds

6,16-dimethoxy-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene
CID 58426675
2-(trifluoromethyl)-1-benzothiophene-4-sulfonyl chloride
CID 154814451
tridecacyclo[24.20.2.02,25.04,45.07,44.09,42.010,39.012,37.015,36.017,34.018,31.020,29.023,28]octatetraconta-1(46),2(25),3,5,7,9,11,13,15,17,19,21,23,26,28,30,32,34,36,38,40,42,44,47-tetracosaene
CID 146014522
2-(trifluoromethyl)thieno[2,3-c]thiophene
CID 162620972
2-methyl-1-[2-(trifluoromethyl)-1-benzothiophen-5-yl]propan-2-amine
CID 117435723
naphtho[2,3-e][1]benzothiole-2-carboxylic acid
CID 134693380
15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene
CID 122694661
2-(1,1-difluoroethyl)-1-benzothiophen-4-ol
CID 84680280
7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 123811488
7-ethynyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 89116989
2-iodo-5-(trifluoromethyl)-1-benzothiophene
CID 122476384
1-[[2-(trifluoromethyl)-1-benzothiophen-5-yl]methyl]piperazine
CID 117484104

Frequently Asked Questions

What is the IUPAC name of 6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
The IUPAC name of 6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene (CID 88902918) is 6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene.
What is the SMILES notation for 6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
The canonical SMILES for 6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene is FC(F)(F)c1cc2c(ccc3cc4c(ccc5sc(C(F)(F)F)cc54)cc32)s1.
What is the InChIKey of 6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
The InChIKey is NUUCHMKEUSTHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F6S2/c21-19(22,23)17-7-13-11-6-10-2-4-16-14(8-18(28-16)20(24,25)26)12(10)5-9(11)1-3-15(13)27-17/h1-8H.
What are the key properties of 6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene has a molecular weight of 426.41 g/mol, XLogP of 8.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis(trifluoromethyl)-7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene is sourced from PubChem (CID 88902918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).