2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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

C45H44F2O4S2 — CID 129120008

IUPAC2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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
SMILESCCC(C#Cc1c2cc3cc(S(=O)(=O)c4ccc(C)cc4)sc3cc2c(C#CC(CC)(CC)OC)c2c(F)c3c(F)ccc(C)c3c(C)c12)(CC)OC
InChIInChI=1S/C45H44F2O4S2/c1-10-44(11-2,50-8)22-20-32-34-24-30-25-38(53(48,49)31-17-14-27(5)15-18-31)52-37(30)26-35(34)33(21-23-45(12-3,13-4)51-9)41-40(32)29(7)39-28(6)16-19-36(46)42(39)43(41)47/h14-19,24-26H,10-13H2,1-9H3
InChIKeyUBEYHFITDAEVOC-UHFFFAOYSA-N
MW750.97 g/mol
LogP11.51
Rot. Bonds8

About 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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

2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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 129120008) has the molecular formula C45H44F2O4S2 and a molecular weight of 750.97 g/mol. Its IUPAC name is 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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 Name2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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 CID129120008
Molecular FormulaC45H44F2O4S2
Molecular Weight750.97 g/mol
Exact Mass750.26
IUPAC Name2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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
SMILESCCC(C#Cc1c2cc3cc(S(=O)(=O)c4ccc(C)cc4)sc3cc2c(C#CC(CC)(CC)OC)c2c(F)c3c(F)ccc(C)c3c(C)c12)(CC)OC
InChIInChI=1S/C45H44F2O4S2/c1-10-44(11-2,50-8)22-20-32-34-24-30-25-38(53(48,49)31-17-14-27(5)15-18-31)52-37(30)26-35(34)33(21-23-45(12-3,13-4)51-9)41-40(32)29(7)39-28(6)16-19-36(46)42(39)43(41)47/h14-19,24-26H,10-13H2,1-9H3
InChIKeyUBEYHFITDAEVOC-UHFFFAOYSA-N
XLogP11.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.97
LogP ≤ 511.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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 129120008) is 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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 CCC(C#Cc1c2cc3cc(S(=O)(=O)c4ccc(C)cc4)sc3cc2c(C#CC(CC)(CC)OC)c2c(F)c3c(F)ccc(C)c3c(C)c12)(CC)OC.
What is the InChIKey of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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 UBEYHFITDAEVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F2O4S2/c1-10-44(11-2,50-8)22-20-32-34-24-30-25-38(53(48,49)31-17-14-27(5)15-18-31)52-37(30)26-35(34)33(21-23-45(12-3,13-4)51-9)41-40(32)29(7)39-28(6)16-19-36(46)42(39)43(41)47/h14-19,24-26H,10-13H2,1-9H3.
What are the key properties of 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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?
2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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 750.97 g/mol, XLogP of 11.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(3-ethyl-3-methoxypent-1-ynyl)-19,21-difluoro-14,16-dimethyl-7-(4-methylphenyl)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 129120008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).