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

C36H35FO2S — CID 129120018

IUPAC2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-fluoro-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#Cc1c2cc3ccccc3cc2c(C#CC(CC)(CC)OC)c2cc3sc(F)cc3cc12)(CC)OC
InChIInChI=1S/C36H35FO2S/c1-7-35(8-2,38-5)17-15-27-29-19-24-13-11-12-14-25(24)20-30(29)28(16-18-36(9-3,10-4)39-6)32-23-33-26(21-31(27)32)22-34(37)40-33/h11-14,19-23H,7-10H2,1-6H3
InChIKeyIUKFTGAEZJTZRX-UHFFFAOYSA-N
MW550.74 g/mol
LogP9.61
Rot. Bonds6

About 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-fluoro-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)-7-fluoro-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 129120018) has the molecular formula C36H35FO2S and a molecular weight of 550.74 g/mol. Its IUPAC name is 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-fluoro-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)-7-fluoro-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 CID129120018
Molecular FormulaC36H35FO2S
Molecular Weight550.74 g/mol
Exact Mass550.23
IUPAC Name2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-fluoro-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#Cc1c2cc3ccccc3cc2c(C#CC(CC)(CC)OC)c2cc3sc(F)cc3cc12)(CC)OC
InChIInChI=1S/C36H35FO2S/c1-7-35(8-2,38-5)17-15-27-29-19-24-13-11-12-14-25(24)20-30(29)28(16-18-36(9-3,10-4)39-6)32-23-33-26(21-31(27)32)22-34(37)40-33/h11-14,19-23H,7-10H2,1-6H3
InChIKeyIUKFTGAEZJTZRX-UHFFFAOYSA-N
XLogP9.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 59.61
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)-7-fluoro-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)-7-fluoro-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 129120018) is 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-fluoro-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)-7-fluoro-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)-7-fluoro-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#Cc1c2cc3ccccc3cc2c(C#CC(CC)(CC)OC)c2cc3sc(F)cc3cc12)(CC)OC.
What is the InChIKey of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-fluoro-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 IUKFTGAEZJTZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FO2S/c1-7-35(8-2,38-5)17-15-27-29-19-24-13-11-12-14-25(24)20-30(29)28(16-18-36(9-3,10-4)39-6)32-23-33-26(21-31(27)32)22-34(37)40-33/h11-14,19-23H,7-10H2,1-6H3.
What are the key properties of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-7-fluoro-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)-7-fluoro-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 550.74 g/mol, XLogP of 9.61, 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)-7-fluoro-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 129120018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).