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

C26H7F9S — CID 59741730

IUPAC16,17,18,19-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
SMILESFc1c(F)c(F)c(-c2cc3cc4cc5cc6c(F)c(F)c(F)c(F)c6cc5cc4cc3s2)c(F)c1F
InChIInChI=1S/C26H7F9S/c27-18-13-4-9-1-8-3-12-7-16(17-20(29)24(33)26(35)25(34)21(17)30)36-15(12)6-11(8)2-10(9)5-14(13)19(28)23(32)22(18)31/h1-7H
InChIKeyBZRSMXQPROFQPO-UHFFFAOYSA-N
MW522.39 g/mol
LogP9.28
Rot. Bonds1

About 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

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 (PubChem CID 59741730) has the molecular formula C26H7F9S and a molecular weight of 522.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,17,18,19-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
PubChem CID59741730
Molecular FormulaC26H7F9S
Molecular Weight522.39 g/mol
Exact Mass522.01
IUPAC Name16,17,18,19-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
SMILESFc1c(F)c(F)c(-c2cc3cc4cc5cc6c(F)c(F)c(F)c(F)c6cc5cc4cc3s2)c(F)c1F
InChIInChI=1S/C26H7F9S/c27-18-13-4-9-1-8-3-12-7-16(17-20(29)24(33)26(35)25(34)21(17)30)36-15(12)6-11(8)2-10(9)5-14(13)19(28)23(32)22(18)31/h1-7H
InChIKeyBZRSMXQPROFQPO-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1c(F)c(F)c(-c2cc3cc4cc5cc6c(F)c(F)c(F)c(F)c6cc5cc4cc3s2)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is BZRSMXQPROFQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H7F9S/c27-18-13-4-9-1-8-3-12-7-16(17-20(29)24(33)26(35)25(34)21(17)30)36-15(12)6-11(8)2-10(9)5-14(13)19(28)23(32)22(18)31/h1-7H.
What are the key properties of 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?
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 has a molecular weight of 522.39 g/mol, XLogP of 9.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59741730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).