1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone

C40H26O2S2 — CID 89173484

IUPAC1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone
SMILESCC(=O)c1cc2cc3c(C#Cc4ccc(C)cc4)c4cc5cc(C(C)=O)sc5cc4c(C#Cc4ccc(C)cc4)c3cc2s1
InChIInChI=1S/C40H26O2S2/c1-23-5-9-27(10-6-23)13-15-31-33-17-29-19-37(25(3)41)43-39(29)21-35(33)32(16-14-28-11-7-24(2)8-12-28)36-22-40-30(18-34(31)36)20-38(44-40)26(4)42/h5-12,17-22H,1-4H3
InChIKeyAUNAMZHBWBVKJT-UHFFFAOYSA-N
MW602.78 g/mol
LogP10.24
Rot. Bonds2

About 1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone

1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone (PubChem CID 89173484) has the molecular formula C40H26O2S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone.

Molecular Properties

Compound Name1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone
PubChem CID89173484
Molecular FormulaC40H26O2S2
Molecular Weight602.78 g/mol
Exact Mass602.14
IUPAC Name1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone
SMILESCC(=O)c1cc2cc3c(C#Cc4ccc(C)cc4)c4cc5cc(C(C)=O)sc5cc4c(C#Cc4ccc(C)cc4)c3cc2s1
InChIInChI=1S/C40H26O2S2/c1-23-5-9-27(10-6-23)13-15-31-33-17-29-19-37(25(3)41)43-39(29)21-35(33)32(16-14-28-11-7-24(2)8-12-28)36-22-40-30(18-34(31)36)20-38(44-40)26(4)42/h5-12,17-22H,1-4H3
InChIKeyAUNAMZHBWBVKJT-UHFFFAOYSA-N
XLogP10.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 510.24
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 1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone?
The IUPAC name of 1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone (CID 89173484) is 1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone.
What is the SMILES notation for 1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone?
The canonical SMILES for 1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone is CC(=O)c1cc2cc3c(C#Cc4ccc(C)cc4)c4cc5cc(C(C)=O)sc5cc4c(C#Cc4ccc(C)cc4)c3cc2s1.
What is the InChIKey of 1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone?
The InChIKey is AUNAMZHBWBVKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O2S2/c1-23-5-9-27(10-6-23)13-15-31-33-17-29-19-37(25(3)41)43-39(29)21-35(33)32(16-14-28-11-7-24(2)8-12-28)36-22-40-30(18-34(31)36)20-38(44-40)26(4)42/h5-12,17-22H,1-4H3.
What are the key properties of 1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone?
1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone has a molecular weight of 602.78 g/mol, XLogP of 10.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[17-acetyl-2,12-bis[2-(4-methylphenyl)ethynyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,16,19-nonaen-7-yl]ethanone is sourced from PubChem (CID 89173484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).