16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

C43H40F2O4S2 — CID 129120020

IUPAC16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCOC(C)(C)C#Cc1c2cc3cc(S(=O)(=O)c4ccc(C(C)C)cc4)sc3cc2c(C#CC(C)(C)OC)c2c(C)c3c(F)ccc(F)c3c(C)c12
InChIInChI=1S/C43H40F2O4S2/c1-24(2)27-11-13-29(14-12-27)51(46,47)37-22-28-21-32-30(17-19-42(5,6)48-9)38-25(3)40-34(44)15-16-35(45)41(40)26(4)39(38)31(18-20-43(7,8)49-10)33(32)23-36(28)50-37/h11-16,21-24H,1-10H3
InChIKeyQAVFSWFRWNLSGC-UHFFFAOYSA-N
MW722.92 g/mol
LogP10.77
Rot. Bonds5

About 16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-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 129120020) has the molecular formula C43H40F2O4S2 and a molecular weight of 722.92 g/mol. Its IUPAC name is 16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-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 Name16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-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 CID129120020
Molecular FormulaC43H40F2O4S2
Molecular Weight722.92 g/mol
Exact Mass722.23
IUPAC Name16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCOC(C)(C)C#Cc1c2cc3cc(S(=O)(=O)c4ccc(C(C)C)cc4)sc3cc2c(C#CC(C)(C)OC)c2c(C)c3c(F)ccc(F)c3c(C)c12
InChIInChI=1S/C43H40F2O4S2/c1-24(2)27-11-13-29(14-12-27)51(46,47)37-22-28-21-32-30(17-19-42(5,6)48-9)38-25(3)40-34(44)15-16-35(45)41(40)26(4)39(38)31(18-20-43(7,8)49-10)33(32)23-36(28)50-37/h11-16,21-24H,1-10H3
InChIKeyQAVFSWFRWNLSGC-UHFFFAOYSA-N
XLogP10.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-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 16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-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 129120020) is 16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-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 16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-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 16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-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 COC(C)(C)C#Cc1c2cc3cc(S(=O)(=O)c4ccc(C(C)C)cc4)sc3cc2c(C#CC(C)(C)OC)c2c(C)c3c(F)ccc(F)c3c(C)c12.
What is the InChIKey of 16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-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 QAVFSWFRWNLSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F2O4S2/c1-24(2)27-11-13-29(14-12-27)51(46,47)37-22-28-21-32-30(17-19-42(5,6)48-9)38-25(3)40-34(44)15-16-35(45)41(40)26(4)39(38)31(18-20-43(7,8)49-10)33(32)23-36(28)50-37/h11-16,21-24H,1-10H3.
What are the key properties of 16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-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 722.92 g/mol, XLogP of 10.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,19-difluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-14,21-dimethyl-7-(4-propan-2-ylphenyl)sulfonyl-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 129120020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).