7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione

C30H6F10O2S2 — CID 134835645

IUPAC7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
SMILESO=C1c2cc3cc(-c4c(F)c(F)c(F)c(F)c4F)sc3cc2C(=O)c2cc3cc(-c4c(F)c(F)c(F)c(F)c4F)sc3cc21
InChIInChI=1S/C30H6F10O2S2/c31-19-17(20(32)24(36)27(39)23(19)35)15-3-7-1-9-11(5-13(7)43-15)30(42)10-2-8-4-16(44-14(8)6-12(10)29(9)41)18-21(33)25(37)28(40)26(38)22(18)34/h1-6H
InChIKeyGEDFMMZECCWXAA-UHFFFAOYSA-N
MW652.49 g/mol
LogP9.62
Rot. Bonds2

About 7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione

7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione (PubChem CID 134835645) has the molecular formula C30H6F10O2S2 and a molecular weight of 652.49 g/mol. Its IUPAC name is 7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione.

Molecular Properties

Compound Name7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
PubChem CID134835645
Molecular FormulaC30H6F10O2S2
Molecular Weight652.49 g/mol
Exact Mass651.96
IUPAC Name7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
SMILESO=C1c2cc3cc(-c4c(F)c(F)c(F)c(F)c4F)sc3cc2C(=O)c2cc3cc(-c4c(F)c(F)c(F)c(F)c4F)sc3cc21
InChIInChI=1S/C30H6F10O2S2/c31-19-17(20(32)24(36)27(39)23(19)35)15-3-7-1-9-11(5-13(7)43-15)30(42)10-2-8-4-16(44-14(8)6-12(10)29(9)41)18-21(33)25(37)28(40)26(38)22(18)34/h1-6H
InChIKeyGEDFMMZECCWXAA-UHFFFAOYSA-N
XLogP9.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.49
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione with MolForge

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Related Compounds

16,17,18,19-tetrafluoro-7-(2,3,4,5,6-pentafluorophenyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15(20),16,18-decaene
CID 59741730
7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 170275021
7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
CID 66695716
7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole
CID 170275022
2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
2,5-bis[6-(2,3,4,5-tetrafluorophenyl)thieno[2,3-f][1]benzothiol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 170274980
5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione
CID 12614719
7-fluoro-2-[4-fluoro-5-[3-fluoro-5-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)thiophen-2-yl]thiophen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 170275070
2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole
CID 135030438
ethane;pentacene-6,13-dione
CID 91293848
heptacene-7,16-dione
CID 44720481
7-[6-([1]benzothiolo[6,5-f][1]benzothiol-7-yl)-1,5-difluoronaphthalen-2-yl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 170275144

Frequently Asked Questions

What is the IUPAC name of 7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
The IUPAC name of 7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione (CID 134835645) is 7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione.
What is the SMILES notation for 7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
The canonical SMILES for 7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione is O=C1c2cc3cc(-c4c(F)c(F)c(F)c(F)c4F)sc3cc2C(=O)c2cc3cc(-c4c(F)c(F)c(F)c(F)c4F)sc3cc21.
What is the InChIKey of 7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
The InChIKey is GEDFMMZECCWXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H6F10O2S2/c31-19-17(20(32)24(36)27(39)23(19)35)15-3-7-1-9-11(5-13(7)43-15)30(42)10-2-8-4-16(44-14(8)6-12(10)29(9)41)18-21(33)25(37)28(40)26(38)22(18)34/h1-6H.
What are the key properties of 7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione?
7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione has a molecular weight of 652.49 g/mol, XLogP of 9.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-bis(2,3,4,5,6-pentafluorophenyl)-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione is sourced from PubChem (CID 134835645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).