2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

C36H34F2O2S — CID 129120007

IUPAC2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCCC(C#Cc1c2cc3ccsc3cc2c(C#CC(CC)(CC)OC)c2c(F)c3ccccc3c(F)c12)(CC)OC
InChIInChI=1S/C36H34F2O2S/c1-7-35(8-2,39-5)18-15-24-28-21-23-17-20-41-30(23)22-29(28)25(16-19-36(9-3,10-4)40-6)32-31(24)33(37)26-13-11-12-14-27(26)34(32)38/h11-14,17,20-22H,7-10H2,1-6H3
InChIKeyQSSJFERBBQPLFT-UHFFFAOYSA-N
MW568.73 g/mol
LogP9.75
Rot. Bonds6

About 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene (PubChem CID 129120007) has the molecular formula C36H34F2O2S and a molecular weight of 568.73 g/mol. Its IUPAC name is 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
PubChem CID129120007
Molecular FormulaC36H34F2O2S
Molecular Weight568.73 g/mol
Exact Mass568.22
IUPAC Name2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCCC(C#Cc1c2cc3ccsc3cc2c(C#CC(CC)(CC)OC)c2c(F)c3ccccc3c(F)c12)(CC)OC
InChIInChI=1S/C36H34F2O2S/c1-7-35(8-2,39-5)18-15-24-28-21-23-17-20-41-30(23)22-29(28)25(16-19-36(9-3,10-4)40-6)32-31(24)33(37)26-13-11-12-14-27(26)34(32)38/h11-14,17,20-22H,7-10H2,1-6H3
InChIKeyQSSJFERBBQPLFT-UHFFFAOYSA-N
XLogP9.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The IUPAC name of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene (CID 129120007) is 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene is CCC(C#Cc1c2cc3ccsc3cc2c(C#CC(CC)(CC)OC)c2c(F)c3ccccc3c(F)c12)(CC)OC.
What is the InChIKey of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The InChIKey is QSSJFERBBQPLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2O2S/c1-7-35(8-2,39-5)18-15-24-28-21-23-17-20-41-30(23)22-29(28)25(16-19-36(9-3,10-4)40-6)32-31(24)33(37)26-13-11-12-14-27(26)34(32)38/h11-14,17,20-22H,7-10H2,1-6H3.
What are the key properties of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene has a molecular weight of 568.73 g/mol, XLogP of 9.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-14,21-difluoro-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 129120007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).