methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate

C52H44O2 — CID 132819533

IUPACmethyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate
SMILESCOC(=O)c1ccccc1-c1ccc2c(-c3ccccc3)c3c4cc(C(C)(C)C)cc5ccc6cc(C(C)(C)C)cc(c3c(-c3ccccc3)c2c1)c6c54
InChIInChI=1S/C52H44O2/c1-51(2,3)36-26-34-22-23-35-27-37(52(4,5)6)30-43-47(35)46(34)42(29-36)48-44(31-16-10-8-11-17-31)39-25-24-33(38-20-14-15-21-40(38)50(53)54-7)28-41(39)45(49(43)48)32-18-12-9-13-19-32/h8-30H,1-7H3
InChIKeyGEGZVKCSNWAFJM-UHFFFAOYSA-N
MW700.92 g/mol
LogP14.27
Rot. Bonds4

About methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate

methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate (PubChem CID 132819533) has the molecular formula C52H44O2 and a molecular weight of 700.92 g/mol. Its IUPAC name is methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate
PubChem CID132819533
Molecular FormulaC52H44O2
Molecular Weight700.92 g/mol
Exact Mass700.33
IUPAC Namemethyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate
SMILESCOC(=O)c1ccccc1-c1ccc2c(-c3ccccc3)c3c4cc(C(C)(C)C)cc5ccc6cc(C(C)(C)C)cc(c3c(-c3ccccc3)c2c1)c6c54
InChIInChI=1S/C52H44O2/c1-51(2,3)36-26-34-22-23-35-27-37(52(4,5)6)30-43-47(35)46(34)42(29-36)48-44(31-16-10-8-11-17-31)39-25-24-33(38-20-14-15-21-40(38)50(53)54-7)28-41(39)45(49(43)48)32-18-12-9-13-19-32/h8-30H,1-7H3
InChIKeyGEGZVKCSNWAFJM-UHFFFAOYSA-N
XLogP14.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate?
The IUPAC name of methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate (CID 132819533) is methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate.
What is the SMILES notation for methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate?
The canonical SMILES for methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate is COC(=O)c1ccccc1-c1ccc2c(-c3ccccc3)c3c4cc(C(C)(C)C)cc5ccc6cc(C(C)(C)C)cc(c3c(-c3ccccc3)c2c1)c6c54.
What is the InChIKey of methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate?
The InChIKey is GEGZVKCSNWAFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44O2/c1-51(2,3)36-26-34-22-23-35-27-37(52(4,5)6)30-43-47(35)46(34)42(29-36)48-44(31-16-10-8-11-17-31)39-25-24-33(38-20-14-15-21-40(38)50(53)54-7)28-41(39)45(49(43)48)32-18-12-9-13-19-32/h8-30H,1-7H3.
What are the key properties of methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate?
methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate has a molecular weight of 700.92 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(14,21-ditert-butyl-3,10-diphenyl-6-hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2,4(9),5,7,10,12(24),13,15,17,19,21-dodecaenyl)benzoate is sourced from PubChem (CID 132819533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).