7-fluoro-2,12-bis(3-methoxy-3-methylbut-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

C32H27FO2S — CID 129120015

About 7-fluoro-2,12-bis(3-methoxy-3-methylbut-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-3-methylbut-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 129120015) has the molecular formula C32H27FO2S and a molecular weight of 494.63 g/mol. Its IUPAC name is 7-fluoro-2,12-bis(3-methoxy-3-methylbut-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 Name: 7-fluoro-2,12-bis(3-methoxy-3-methylbut-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: 129120015
• Molecular Formula: C32H27FO2S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.17
• IUPAC Name: 7-fluoro-2,12-bis(3-methoxy-3-methylbut-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
• SMILES: COC(C)(C)C#Cc1c2cc3ccccc3cc2c(C#CC(C)(C)OC)c2cc3sc(F)cc3cc12
• InChI: InChI=1S/C32H27FO2S/c1-31(2,34-5)13-11-23-25-15-20-9-7-8-10-21(20)16-26(25)24(12-14-32(3,4)35-6)28-19-29-22(17-27(23)28)18-30(33)36-29/h7-10,15-19H,1-6H3
• InChIKey: BWDXSYKKEJIVAH-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,12-bis(3-methoxy-3-methylbut-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-3-methylbut-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 129120015) is 7-fluoro-2,12-bis(3-methoxy-3-methylbut-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-3-methylbut-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-3-methylbut-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)(C)C#Cc1c2cc3ccccc3cc2c(C#CC(C)(C)OC)c2cc3sc(F)cc3cc12.

What is the InChIKey of 7-fluoro-2,12-bis(3-methoxy-3-methylbut-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 BWDXSYKKEJIVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FO2S/c1-31(2,34-5)13-11-23-25-15-20-9-7-8-10-21(20)16-26(25)24(12-14-32(3,4)35-6)28-19-29-22(17-27(23)28)18-30(33)36-29/h7-10,15-19H,1-6H3.

What are the key properties of 7-fluoro-2,12-bis(3-methoxy-3-methylbut-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-3-methylbut-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 494.63 g/mol, XLogP of 8.05, 2 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-3-methylbut-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 129120015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).