2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-16,19-di(propan-2-yl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

C50H63FO2S — CID 129120019

IUPAC2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-16,19-di(propan-2-yl)-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(F)sc3cc2c(C#CC(OC)(C(C)(C)C)C(C)(C)C)c2cc3c(C(C)C)ccc(C(C)C)c3cc12)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C50H63FO2S/c1-30(2)33-19-20-34(31(3)4)39-28-41-36(22-24-50(53-18,47(11,12)13)48(14,15)16)42-29-43-32(26-44(51)54-43)25-37(42)35(40(41)27-38(33)39)21-23-49(52-17,45(5,6)7)46(8,9)10/h19-20,25-31H,1-18H3
InChIKeyWPZQPDJIDOKMPI-UHFFFAOYSA-N
MW747.12 g/mol
LogP14.40
Rot. Bonds4

About 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-16,19-di(propan-2-yl)-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)-7-fluoro-16,19-di(propan-2-yl)-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 129120019) has the molecular formula C50H63FO2S and a molecular weight of 747.12 g/mol. Its IUPAC name is 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-16,19-di(propan-2-yl)-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)-7-fluoro-16,19-di(propan-2-yl)-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 CID129120019
Molecular FormulaC50H63FO2S
Molecular Weight747.12 g/mol
Exact Mass746.45
IUPAC Name2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-16,19-di(propan-2-yl)-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(F)sc3cc2c(C#CC(OC)(C(C)(C)C)C(C)(C)C)c2cc3c(C(C)C)ccc(C(C)C)c3cc12)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C50H63FO2S/c1-30(2)33-19-20-34(31(3)4)39-28-41-36(22-24-50(53-18,47(11,12)13)48(14,15)16)42-29-43-32(26-44(51)54-43)25-37(42)35(40(41)27-38(33)39)21-23-49(52-17,45(5,6)7)46(8,9)10/h19-20,25-31H,1-18H3
InChIKeyWPZQPDJIDOKMPI-UHFFFAOYSA-N
XLogP14.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.12
LogP ≤ 514.40
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'}

Analyze 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-16,19-di(propan-2-yl)-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)-7-fluoro-16,19-di(propan-2-yl)-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)-7-fluoro-16,19-di(propan-2-yl)-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 129120019) is 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-16,19-di(propan-2-yl)-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)-7-fluoro-16,19-di(propan-2-yl)-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)-7-fluoro-16,19-di(propan-2-yl)-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(F)sc3cc2c(C#CC(OC)(C(C)(C)C)C(C)(C)C)c2cc3c(C(C)C)ccc(C(C)C)c3cc12)(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)-7-fluoro-16,19-di(propan-2-yl)-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 WPZQPDJIDOKMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63FO2S/c1-30(2)33-19-20-34(31(3)4)39-28-41-36(22-24-50(53-18,47(11,12)13)48(14,15)16)42-29-43-32(26-44(51)54-43)25-37(42)35(40(41)27-38(33)39)21-23-49(52-17,45(5,6)7)46(8,9)10/h19-20,25-31H,1-18H3.
What are the key properties of 2,12-bis(3-tert-butyl-3-methoxy-4,4-dimethylpent-1-ynyl)-7-fluoro-16,19-di(propan-2-yl)-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)-7-fluoro-16,19-di(propan-2-yl)-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 747.12 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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)-7-fluoro-16,19-di(propan-2-yl)-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 129120019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).