2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

C53H60F2O2S2 — CID 129120016

IUPAC2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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#Cc1c2cc3cc(Sc4ccc(C)cc4)sc3cc2c(C#CC(OC)(C(C)(C)C)C(C)(C)C)c2c(F)c3c(C)ccc(C)c3c(F)c12)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C53H60F2O2S2/c1-31-18-22-35(23-19-31)58-41-29-34-28-38-36(24-26-52(56-16,48(4,5)6)49(7,8)9)44-45(47(55)43-33(3)21-20-32(2)42(43)46(44)54)37(39(38)30-40(34)59-41)25-27-53(57-17,50(10,11)12)51(13,14)15/h18-23,28-30H,1-17H3
InChIKeyGTTQJOIYMWFJJP-UHFFFAOYSA-N
MW831.19 g/mol
LogP15.37
Rot. Bonds4

About 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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 129120016) has the molecular formula C53H60F2O2S2 and a molecular weight of 831.19 g/mol. Its IUPAC name is 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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 CID129120016
Molecular FormulaC53H60F2O2S2
Molecular Weight831.19 g/mol
Exact Mass830.40
IUPAC Name2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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#Cc1c2cc3cc(Sc4ccc(C)cc4)sc3cc2c(C#CC(OC)(C(C)(C)C)C(C)(C)C)c2c(F)c3c(C)ccc(C)c3c(F)c12)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C53H60F2O2S2/c1-31-18-22-35(23-19-31)58-41-29-34-28-38-36(24-26-52(56-16,48(4,5)6)49(7,8)9)44-45(47(55)43-33(3)21-20-32(2)42(43)46(44)54)37(39(38)30-40(34)59-41)25-27-53(57-17,50(10,11)12)51(13,14)15/h18-23,28-30H,1-17H3
InChIKeyGTTQJOIYMWFJJP-UHFFFAOYSA-N
XLogP15.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.19
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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 129120016) is 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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#Cc1c2cc3cc(Sc4ccc(C)cc4)sc3cc2c(C#CC(OC)(C(C)(C)C)C(C)(C)C)c2c(F)c3c(C)ccc(C)c3c(F)c12)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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 GTTQJOIYMWFJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60F2O2S2/c1-31-18-22-35(23-19-31)58-41-29-34-28-38-36(24-26-52(56-16,48(4,5)6)49(7,8)9)44-45(47(55)43-33(3)21-20-32(2)42(43)46(44)54)37(39(38)30-40(34)59-41)25-27-53(57-17,50(10,11)12)51(13,14)15/h18-23,28-30H,1-17H3.
What are the key properties of 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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 831.19 g/mol, XLogP of 15.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-14,21-difluoro-16,19-dimethyl-7-(4-methylphenyl)sulfanyl-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 129120016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).