2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene)

C30H12F4O2S6 — CID 139204020

IUPAC2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene)
SMILESO=C1C(F)=C(F)C(=O)C(F)=C1F.c1cc2c(s1)c1ccsc1c1ccsc21.c1cc2c(s1)c1ccsc1c1ccsc21
InChIInChI=1S/2C12H6S3.C6F4O2/c2*1-4-13-10-7(1)11-9(2-5-14-11)12-8(10)3-6-15-12;7-1-2(8)6(12)4(10)3(9)5(1)11/h2*1-6H;
InChIKeyVFVWQCHZFAVKFT-UHFFFAOYSA-N
MW672.82 g/mol
LogP12.10
Rot. Bonds

About 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene)

2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene) (PubChem CID 139204020) has the molecular formula C30H12F4O2S6 and a molecular weight of 672.82 g/mol. Its IUPAC name is 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene).

Molecular Properties

Compound Name2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene)
PubChem CID139204020
Molecular FormulaC30H12F4O2S6
Molecular Weight672.82 g/mol
Exact Mass671.91
IUPAC Name2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene)
SMILESO=C1C(F)=C(F)C(=O)C(F)=C1F.c1cc2c(s1)c1ccsc1c1ccsc21.c1cc2c(s1)c1ccsc1c1ccsc21
InChIInChI=1S/2C12H6S3.C6F4O2/c2*1-4-13-10-7(1)11-9(2-5-14-11)12-8(10)3-6-15-12;7-1-2(8)6(12)4(10)3(9)5(1)11/h2*1-6H;
InChIKeyVFVWQCHZFAVKFT-UHFFFAOYSA-N
XLogP12.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene)?
The IUPAC name of 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene) (CID 139204020) is 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene).
What is the SMILES notation for 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene)?
The canonical SMILES for 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene) is O=C1C(F)=C(F)C(=O)C(F)=C1F.c1cc2c(s1)c1ccsc1c1ccsc21.c1cc2c(s1)c1ccsc1c1ccsc21.
What is the InChIKey of 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene)?
The InChIKey is VFVWQCHZFAVKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H6S3.C6F4O2/c2*1-4-13-10-7(1)11-9(2-5-14-11)12-8(10)3-6-15-12;7-1-2(8)6(12)4(10)3(9)5(1)11/h2*1-6H;.
What are the key properties of 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene)?
2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene) has a molecular weight of 672.82 g/mol, XLogP of 12.10, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione;bis(3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene) is sourced from PubChem (CID 139204020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).