7-(4-tert-butylphenyl)sulfanyl-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

C50H56O2S2 — CID 129119971

IUPAC7-(4-tert-butylphenyl)sulfanyl-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(Sc4ccc(C(C)(C)C)cc4)cc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C50H56O2S2/c1-31(2)49(51-12,32(3)4)24-22-40-42-26-35-16-14-15-17-36(35)27-43(42)41(23-25-50(52-13,33(5)6)34(7)8)45-30-46-37(28-44(40)45)29-47(54-46)53-39-20-18-38(19-21-39)48(9,10)11/h14-21,26-34H,1-13H3
InChIKeyPNYZJEUGTBWZDO-UHFFFAOYSA-N
MW753.13 g/mol
LogP13.91
Rot. Bonds8

About 7-(4-tert-butylphenyl)sulfanyl-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-(4-tert-butylphenyl)sulfanyl-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 129119971) has the molecular formula C50H56O2S2 and a molecular weight of 753.13 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)sulfanyl-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-(4-tert-butylphenyl)sulfanyl-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 CID129119971
Molecular FormulaC50H56O2S2
Molecular Weight753.13 g/mol
Exact Mass752.37
IUPAC Name7-(4-tert-butylphenyl)sulfanyl-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(Sc4ccc(C(C)(C)C)cc4)cc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C50H56O2S2/c1-31(2)49(51-12,32(3)4)24-22-40-42-26-35-16-14-15-17-36(35)27-43(42)41(23-25-50(52-13,33(5)6)34(7)8)45-30-46-37(28-44(40)45)29-47(54-46)53-39-20-18-38(19-21-39)48(9,10)11/h14-21,26-34H,1-13H3
InChIKeyPNYZJEUGTBWZDO-UHFFFAOYSA-N
XLogP13.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.13
LogP ≤ 513.91
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 7-(4-tert-butylphenyl)sulfanyl-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-(4-tert-butylphenyl)sulfanyl-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 129119971) is 7-(4-tert-butylphenyl)sulfanyl-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-(4-tert-butylphenyl)sulfanyl-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-(4-tert-butylphenyl)sulfanyl-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(Sc4ccc(C(C)(C)C)cc4)cc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 7-(4-tert-butylphenyl)sulfanyl-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 PNYZJEUGTBWZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56O2S2/c1-31(2)49(51-12,32(3)4)24-22-40-42-26-35-16-14-15-17-36(35)27-43(42)41(23-25-50(52-13,33(5)6)34(7)8)45-30-46-37(28-44(40)45)29-47(54-46)53-39-20-18-38(19-21-39)48(9,10)11/h14-21,26-34H,1-13H3.
What are the key properties of 7-(4-tert-butylphenyl)sulfanyl-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-(4-tert-butylphenyl)sulfanyl-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 753.13 g/mol, XLogP of 13.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)sulfanyl-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 129119971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).