7-(4-tert-butylphenyl)-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

C42H40O2S — CID 129120028

IUPAC7-(4-tert-butylphenyl)-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
SMILESCOC(C)(C)C#Cc1c2cc3ccccc3cc2c(C#CC(C)(C)OC)c2cc3sc(-c4ccc(C(C)(C)C)cc4)cc3cc12
InChIInChI=1S/C42H40O2S/c1-40(2,3)31-16-14-27(15-17-31)38-25-30-24-36-32(18-20-41(4,5)43-8)34-22-28-12-10-11-13-29(28)23-35(34)33(19-21-42(6,7)44-9)37(36)26-39(30)45-38/h10-17,22-26H,1-9H3
InChIKeyXKZYGTQMECHFMV-UHFFFAOYSA-N
MW608.85 g/mol
LogP10.88
Rot. Bonds3

About 7-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 129120028) has the molecular formula C42H40O2S and a molecular weight of 608.85 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-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 Name7-(4-tert-butylphenyl)-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 CID129120028
Molecular FormulaC42H40O2S
Molecular Weight608.85 g/mol
Exact Mass608.27
IUPAC Name7-(4-tert-butylphenyl)-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
SMILESCOC(C)(C)C#Cc1c2cc3ccccc3cc2c(C#CC(C)(C)OC)c2cc3sc(-c4ccc(C(C)(C)C)cc4)cc3cc12
InChIInChI=1S/C42H40O2S/c1-40(2,3)31-16-14-27(15-17-31)38-25-30-24-36-32(18-20-41(4,5)43-8)34-22-28-12-10-11-13-29(28)23-35(34)33(19-21-42(6,7)44-9)37(36)26-39(30)45-38/h10-17,22-26H,1-9H3
InChIKeyXKZYGTQMECHFMV-UHFFFAOYSA-N
XLogP10.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.85
LogP ≤ 510.88
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-(4-tert-butylphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 129120028) is 7-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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(-c4ccc(C(C)(C)C)cc4)cc3cc12.
What is the InChIKey of 7-(4-tert-butylphenyl)-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 XKZYGTQMECHFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40O2S/c1-40(2,3)31-16-14-27(15-17-31)38-25-30-24-36-32(18-20-41(4,5)43-8)34-22-28-12-10-11-13-29(28)23-35(34)33(19-21-42(6,7)44-9)37(36)26-39(30)45-38/h10-17,22-26H,1-9H3.
What are the key properties of 7-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 608.85 g/mol, XLogP of 10.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-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 129120028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).