14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one

C33H16F6OS2 — CID 102097400

IUPAC14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one
SMILESO=c1sc2cc3cc4c(-c5ccc(C(F)(F)F)cc5)c5ccccc5c(-c5ccc(C(F)(F)F)cc5)c4cc3cc2s1
InChIInChI=1S/C33H16F6OS2/c34-32(35,36)21-9-5-17(6-10-21)29-23-3-1-2-4-24(23)30(18-7-11-22(12-8-18)33(37,38)39)26-14-20-16-28-27(41-31(40)42-28)15-19(20)13-25(26)29/h1-16H
InChIKeyKVUTUVXZEBSFCL-UHFFFAOYSA-N
MW606.61 g/mol
LogP11.15
Rot. Bonds2

About 14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one

14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one (PubChem CID 102097400) has the molecular formula C33H16F6OS2 and a molecular weight of 606.61 g/mol. Its IUPAC name is 14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one.

Molecular Properties

Compound Name14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one
PubChem CID102097400
Molecular FormulaC33H16F6OS2
Molecular Weight606.61 g/mol
Exact Mass606.05
IUPAC Name14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one
SMILESO=c1sc2cc3cc4c(-c5ccc(C(F)(F)F)cc5)c5ccccc5c(-c5ccc(C(F)(F)F)cc5)c4cc3cc2s1
InChIInChI=1S/C33H16F6OS2/c34-32(35,36)21-9-5-17(6-10-21)29-23-3-1-2-4-24(23)30(18-7-11-22(12-8-18)33(37,38)39)26-14-20-16-28-27(41-31(40)42-28)15-19(20)13-25(26)29/h1-16H
InChIKeyKVUTUVXZEBSFCL-UHFFFAOYSA-N
XLogP11.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one?
The IUPAC name of 14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one (CID 102097400) is 14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one.
What is the SMILES notation for 14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one?
The canonical SMILES for 14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one is O=c1sc2cc3cc4c(-c5ccc(C(F)(F)F)cc5)c5ccccc5c(-c5ccc(C(F)(F)F)cc5)c4cc3cc2s1.
What is the InChIKey of 14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one?
The InChIKey is KVUTUVXZEBSFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16F6OS2/c34-32(35,36)21-9-5-17(6-10-21)29-23-3-1-2-4-24(23)30(18-7-11-22(12-8-18)33(37,38)39)26-14-20-16-28-27(41-31(40)42-28)15-19(20)13-25(26)29/h1-16H.
What are the key properties of 14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one?
14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one has a molecular weight of 606.61 g/mol, XLogP of 11.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,21-bis[4-(trifluoromethyl)phenyl]-6,8-dithiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,9,11,13,15,17,19-nonaen-7-one is sourced from PubChem (CID 102097400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).