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

C40H43FO2S — CID 129119958

IUPAC7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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#Cc1c2cc3ccccc3cc2c(C#CC(OC)(C(C)C)C(C)C)c2cc3sc(F)cc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C40H43FO2S/c1-24(2)39(42-9,25(3)4)17-15-31-33-19-28-13-11-12-14-29(28)20-34(33)32(16-18-40(43-10,26(5)6)27(7)8)36-23-37-30(21-35(31)36)22-38(41)44-37/h11-14,19-27H,1-10H3
InChIKeyWSSAKAVFJWFNQG-UHFFFAOYSA-N
MW606.85 g/mol
LogP10.60
Rot. Bonds6

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

7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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 129119958) has the molecular formula C40H43FO2S and a molecular weight of 606.85 g/mol. Its IUPAC name is 7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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 Name7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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 CID129119958
Molecular FormulaC40H43FO2S
Molecular Weight606.85 g/mol
Exact Mass606.30
IUPAC Name7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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#Cc1c2cc3ccccc3cc2c(C#CC(OC)(C(C)C)C(C)C)c2cc3sc(F)cc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C40H43FO2S/c1-24(2)39(42-9,25(3)4)17-15-31-33-19-28-13-11-12-14-29(28)20-34(33)32(16-18-40(43-10,26(5)6)27(7)8)36-23-37-30(21-35(31)36)22-38(41)44-37/h11-14,19-27H,1-10H3
InChIKeyWSSAKAVFJWFNQG-UHFFFAOYSA-N
XLogP10.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 510.60
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 7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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 7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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 7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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 129119958) is 7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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 7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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 7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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#Cc1c2cc3ccccc3cc2c(C#CC(OC)(C(C)C)C(C)C)c2cc3sc(F)cc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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 WSSAKAVFJWFNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FO2S/c1-24(2)39(42-9,25(3)4)17-15-31-33-19-28-13-11-12-14-29(28)20-34(33)32(16-18-40(43-10,26(5)6)27(7)8)36-23-37-30(21-35(31)36)22-38(41)44-37/h11-14,19-27H,1-10H3.
What are the key properties of 7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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 606.85 g/mol, XLogP of 10.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,12-bis(3-methoxy-4-methyl-3-propan-2-ylpent-1-ynyl)-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 129119958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).