2,12-bis(3-methoxy-3-methylbut-1-ynyl)-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

C39H34O2S2 — CID 129119968

IUPAC2,12-bis(3-methoxy-3-methylbut-1-ynyl)-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)(C)C#Cc1c2cc3ccccc3cc2c(C#CC(C)(C)OC)c2cc3sc(Sc4ccc(C)cc4)cc3cc12
InChIInChI=1S/C39H34O2S2/c1-25-12-14-29(15-13-25)42-37-23-28-22-34-30(16-18-38(2,3)40-6)32-20-26-10-8-9-11-27(26)21-33(32)31(17-19-39(4,5)41-7)35(34)24-36(28)43-37/h8-15,20-24H,1-7H3
InChIKeyKVEPPACDHVRDSH-UHFFFAOYSA-N
MW598.83 g/mol
LogP10.37
Rot. Bonds4

About 2,12-bis(3-methoxy-3-methylbut-1-ynyl)-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-methoxy-3-methylbut-1-ynyl)-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 129119968) has the molecular formula C39H34O2S2 and a molecular weight of 598.83 g/mol. Its IUPAC name is 2,12-bis(3-methoxy-3-methylbut-1-ynyl)-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-methoxy-3-methylbut-1-ynyl)-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 CID129119968
Molecular FormulaC39H34O2S2
Molecular Weight598.83 g/mol
Exact Mass598.20
IUPAC Name2,12-bis(3-methoxy-3-methylbut-1-ynyl)-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)(C)C#Cc1c2cc3ccccc3cc2c(C#CC(C)(C)OC)c2cc3sc(Sc4ccc(C)cc4)cc3cc12
InChIInChI=1S/C39H34O2S2/c1-25-12-14-29(15-13-25)42-37-23-28-22-34-30(16-18-38(2,3)40-6)32-20-26-10-8-9-11-27(26)21-33(32)31(17-19-39(4,5)41-7)35(34)24-36(28)43-37/h8-15,20-24H,1-7H3
InChIKeyKVEPPACDHVRDSH-UHFFFAOYSA-N
XLogP10.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.83
LogP ≤ 510.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,12-bis(3-methoxy-3-methylbut-1-ynyl)-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-methoxy-3-methylbut-1-ynyl)-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 129119968) is 2,12-bis(3-methoxy-3-methylbut-1-ynyl)-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-methoxy-3-methylbut-1-ynyl)-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-methoxy-3-methylbut-1-ynyl)-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)(C)C#Cc1c2cc3ccccc3cc2c(C#CC(C)(C)OC)c2cc3sc(Sc4ccc(C)cc4)cc3cc12.
What is the InChIKey of 2,12-bis(3-methoxy-3-methylbut-1-ynyl)-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 KVEPPACDHVRDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O2S2/c1-25-12-14-29(15-13-25)42-37-23-28-22-34-30(16-18-38(2,3)40-6)32-20-26-10-8-9-11-27(26)21-33(32)31(17-19-39(4,5)41-7)35(34)24-36(28)43-37/h8-15,20-24H,1-7H3.
What are the key properties of 2,12-bis(3-methoxy-3-methylbut-1-ynyl)-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-methoxy-3-methylbut-1-ynyl)-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 598.83 g/mol, XLogP of 10.37, 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-methoxy-3-methylbut-1-ynyl)-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 129119968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).