1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate

C120H108O24 — CID 160712189

IUPAC1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate
SMILESCC(=O)OC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)Oc1c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1OC(C)=O.Cc1cc2c3cc(C)c(C)cc3c3cc(C)c(C)cc3c2cc1C.Cc1ccc(C#Cc2c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c2C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C60H42.C24H24.C18H24O12.C18H18O12/c1-43-7-19-49(20-8-43)31-37-55-56(38-32-50-21-9-44(2)10-22-50)58(40-34-52-25-13-46(4)14-26-52)60(42-36-54-29-17-48(6)18-30-54)59(41-35-53-27-15-47(5)16-28-53)57(55)39-33-51-23-11-45(3)12-24-51;1-13-7-19-20(8-14(13)2)22-10-16(4)18(6)12-24(22)23-11-17(5)15(3)9-21(19)23;2*1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h7-30H,1-6H3;7-12H,1-6H3;13-18H,1-6H3;1-6H3
InChIKeyRRZVACBSZFBPCF-UHFFFAOYSA-N
MW1934.16 g/mol
LogP19.76
Rot. Bonds12

About 1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate

1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate (PubChem CID 160712189) has the molecular formula C120H108O24 and a molecular weight of 1934.16 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate
PubChem CID160712189
Molecular FormulaC120H108O24
Molecular Weight1934.16 g/mol
Exact Mass1932.72
IUPAC Name1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate
SMILESCC(=O)OC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)Oc1c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1OC(C)=O.Cc1cc2c3cc(C)c(C)cc3c3cc(C)c(C)cc3c2cc1C.Cc1ccc(C#Cc2c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c2C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C60H42.C24H24.C18H24O12.C18H18O12/c1-43-7-19-49(20-8-43)31-37-55-56(38-32-50-21-9-44(2)10-22-50)58(40-34-52-25-13-46(4)14-26-52)60(42-36-54-29-17-48(6)18-30-54)59(41-35-53-27-15-47(5)16-28-53)57(55)39-33-51-23-11-45(3)12-24-51;1-13-7-19-20(8-14(13)2)22-10-16(4)18(6)12-24(22)23-11-17(5)15(3)9-21(19)23;2*1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h7-30H,1-6H3;7-12H,1-6H3;13-18H,1-6H3;1-6H3
InChIKeyRRZVACBSZFBPCF-UHFFFAOYSA-N
XLogP19.76
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001934.16
LogP ≤ 519.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate?
The IUPAC name of 1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate (CID 160712189) is 1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate.
What is the SMILES notation for 1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate?
The canonical SMILES for 1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate is CC(=O)OC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)Oc1c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1OC(C)=O.Cc1cc2c3cc(C)c(C)cc3c3cc(C)c(C)cc3c2cc1C.Cc1ccc(C#Cc2c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c2C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate?
The InChIKey is RRZVACBSZFBPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42.C24H24.C18H24O12.C18H18O12/c1-43-7-19-49(20-8-43)31-37-55-56(38-32-50-21-9-44(2)10-22-50)58(40-34-52-25-13-46(4)14-26-52)60(42-36-54-29-17-48(6)18-30-54)59(41-35-53-27-15-47(5)16-28-53)57(55)39-33-51-23-11-45(3)12-24-51;1-13-7-19-20(8-14(13)2)22-10-16(4)18(6)12-24(22)23-11-17(5)15(3)9-21(19)23;2*1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h7-30H,1-6H3;7-12H,1-6H3;13-18H,1-6H3;1-6H3.
What are the key properties of 1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate?
1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate has a molecular weight of 1934.16 g/mol, XLogP of 19.76, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis[2-(4-methylphenyl)ethynyl]benzene;2,3,6,7,10,11-hexamethyltriphenylene;(2,3,4,5,6-pentaacetyloxycyclohexyl) acetate;(2,3,4,5,6-pentaacetyloxyphenyl) acetate is sourced from PubChem (CID 160712189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).