1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate

C87H118O6 — CID 159709654

IUPAC1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C#Cc2ccc(OOCc3ccc(C)cc3)cc2)cc1.Cc1ccc(CCc2ccc(CCc3ccc(C)cc3)cc2)cc1.Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H26.C23H20O2.C22H18O4.9C2H6/c1-19-3-7-21(8-4-19)11-13-23-15-17-24(18-16-23)14-12-22-9-5-20(2)6-10-22;1-18-3-7-20(8-4-18)11-12-21-13-15-23(16-14-21)25-24-17-22-9-5-19(2)6-10-22;1-15-3-7-17(8-4-15)21(23)26-20-13-9-18(10-14-20)22(24)25-19-11-5-16(2)6-12-19;9*1-2/h3-10,15-18H,11-14H2,1-2H3;3-10,13-16H,17H2,1-2H3;3-14H,1-2H3;9*1-2H3
InChIKeyMYQZAMBPPJYOAD-UHFFFAOYSA-N
MW1259.89 g/mol
LogP25.07
Rot. Bonds14

About 1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate

1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate (PubChem CID 159709654) has the molecular formula C87H118O6 and a molecular weight of 1259.89 g/mol. Its IUPAC name is 1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate
PubChem CID159709654
Molecular FormulaC87H118O6
Molecular Weight1259.89 g/mol
Exact Mass1258.89
IUPAC Name1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C#Cc2ccc(OOCc3ccc(C)cc3)cc2)cc1.Cc1ccc(CCc2ccc(CCc3ccc(C)cc3)cc2)cc1.Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H26.C23H20O2.C22H18O4.9C2H6/c1-19-3-7-21(8-4-19)11-13-23-15-17-24(18-16-23)14-12-22-9-5-20(2)6-10-22;1-18-3-7-20(8-4-18)11-12-21-13-15-23(16-14-21)25-24-17-22-9-5-19(2)6-10-22;1-15-3-7-17(8-4-15)21(23)26-20-13-9-18(10-14-20)22(24)25-19-11-5-16(2)6-12-19;9*1-2/h3-10,15-18H,11-14H2,1-2H3;3-10,13-16H,17H2,1-2H3;3-14H,1-2H3;9*1-2H3
InChIKeyMYQZAMBPPJYOAD-UHFFFAOYSA-N
XLogP25.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.89
LogP ≤ 525.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate?
The IUPAC name of 1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate (CID 159709654) is 1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate.
What is the SMILES notation for 1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate?
The canonical SMILES for 1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C#Cc2ccc(OOCc3ccc(C)cc3)cc2)cc1.Cc1ccc(CCc2ccc(CCc3ccc(C)cc3)cc2)cc1.Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate?
The InChIKey is MYQZAMBPPJYOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26.C23H20O2.C22H18O4.9C2H6/c1-19-3-7-21(8-4-19)11-13-23-15-17-24(18-16-23)14-12-22-9-5-20(2)6-10-22;1-18-3-7-20(8-4-18)11-12-21-13-15-23(16-14-21)25-24-17-22-9-5-19(2)6-10-22;1-15-3-7-17(8-4-15)21(23)26-20-13-9-18(10-14-20)22(24)25-19-11-5-16(2)6-12-19;9*1-2/h3-10,15-18H,11-14H2,1-2H3;3-10,13-16H,17H2,1-2H3;3-14H,1-2H3;9*1-2H3.
What are the key properties of 1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate?
1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate has a molecular weight of 1259.89 g/mol, XLogP of 25.07, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate is sourced from PubChem (CID 159709654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).