7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene

C50H55FO2S2 — CID 129120022

IUPAC7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene
SMILESCOC(C#Cc1c2cc3cc(Sc4ccc(C(C)(C)C)cc4)sc3cc2c(C#CC(OC)(C(C)C)C(C)C)c2cc3c(F)cccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C50H55FO2S2/c1-30(2)49(52-12,31(3)4)23-21-38-41-25-34-15-14-16-45(51)40(34)28-43(41)39(22-24-50(53-13,32(5)6)33(7)8)44-29-46-35(26-42(38)44)27-47(55-46)54-37-19-17-36(18-20-37)48(9,10)11/h14-20,25-33H,1-13H3
InChIKeyRVSSQVUHJBZPTI-UHFFFAOYSA-N
MW771.12 g/mol
LogP14.05
Rot. Bonds8

About 7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene

7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene (PubChem CID 129120022) has the molecular formula C50H55FO2S2 and a molecular weight of 771.12 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene
PubChem CID129120022
Molecular FormulaC50H55FO2S2
Molecular Weight771.12 g/mol
Exact Mass770.36
IUPAC Name7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene
SMILESCOC(C#Cc1c2cc3cc(Sc4ccc(C(C)(C)C)cc4)sc3cc2c(C#CC(OC)(C(C)C)C(C)C)c2cc3c(F)cccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C50H55FO2S2/c1-30(2)49(52-12,31(3)4)23-21-38-41-25-34-15-14-16-45(51)40(34)28-43(41)39(22-24-50(53-13,32(5)6)33(7)8)44-29-46-35(26-42(38)44)27-47(55-46)54-37-19-17-36(18-20-37)48(9,10)11/h14-20,25-33H,1-13H3
InChIKeyRVSSQVUHJBZPTI-UHFFFAOYSA-N
XLogP14.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.12
LogP ≤ 514.05
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'}

Analyze 7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene?
The IUPAC name of 7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene (CID 129120022) is 7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene is COC(C#Cc1c2cc3cc(Sc4ccc(C(C)(C)C)cc4)sc3cc2c(C#CC(OC)(C(C)C)C(C)C)c2cc3c(F)cccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene?
The InChIKey is RVSSQVUHJBZPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55FO2S2/c1-30(2)49(52-12,31(3)4)23-21-38-41-25-34-15-14-16-45(51)40(34)28-43(41)39(22-24-50(53-13,32(5)6)33(7)8)44-29-46-35(26-42(38)44)27-47(55-46)54-37-19-17-36(18-20-37)48(9,10)11/h14-20,25-33H,1-13H3.
What are the key properties of 7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene?
7-(4-tert-butylphenyl)sulfanyl-19-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(13),2,4,7,9,11,14,16,18,20-decaene has a molecular weight of 771.12 g/mol, XLogP of 14.05, 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-19-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(13),2,4,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 129120022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).