methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate

C68H8O2 — CID 139252675

IUPACmethyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate
SMILESCOC(=O)c1ccc(C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73)cc1
InChIInChI=1S/C68H8O2/c1-70-67(69)6-2-4-7(5-3-6)68-64-60-54-40-32-24-12-9-8-10-13(12)25-27-23-17(10)19-15-11(8)14-18-16(9)22-26(24)38(40)46-44-30(22)28(18)36-34-20(14)21(15)35-37-29(19)31(23)45-47-39(27)41(33(25)32)55(54)61(64)57(47)59-51(45)49(37)53-43(35)42(34)52-48(36)50(44)58(56(46)60)65(68)62(52)63(53)66(59)68/h2-5,64H,1H3
InChIKeyHDKRCYRUOTZYOU-UHFFFAOYSA-N
MW856.81 g/mol
LogP17.97
Rot. Bonds2

About methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate

methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate (PubChem CID 139252675) has the molecular formula C68H8O2 and a molecular weight of 856.81 g/mol. Its IUPAC name is methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate
PubChem CID139252675
Molecular FormulaC68H8O2
Molecular Weight856.81 g/mol
Exact Mass856.05
IUPAC Namemethyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate
SMILESCOC(=O)c1ccc(C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73)cc1
InChIInChI=1S/C68H8O2/c1-70-67(69)6-2-4-7(5-3-6)68-64-60-54-40-32-24-12-9-8-10-13(12)25-27-23-17(10)19-15-11(8)14-18-16(9)22-26(24)38(40)46-44-30(22)28(18)36-34-20(14)21(15)35-37-29(19)31(23)45-47-39(27)41(33(25)32)55(54)61(64)57(47)59-51(45)49(37)53-43(35)42(34)52-48(36)50(44)58(56(46)60)65(68)62(52)63(53)66(59)68/h2-5,64H,1H3
InChIKeyHDKRCYRUOTZYOU-UHFFFAOYSA-N
XLogP17.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.81
LogP ≤ 517.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 138489958
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CID 102377874
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate
CID 146325637
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate?
The IUPAC name of methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate (CID 139252675) is methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate.
What is the SMILES notation for methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate?
The canonical SMILES for methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate is COC(=O)c1ccc(C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C73)cc1.
What is the InChIKey of methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate?
The InChIKey is HDKRCYRUOTZYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H8O2/c1-70-67(69)6-2-4-7(5-3-6)68-64-60-54-40-32-24-12-9-8-10-13(12)25-27-23-17(10)19-15-11(8)14-18-16(9)22-26(24)38(40)46-44-30(22)28(18)36-34-20(14)21(15)35-37-29(19)31(23)45-47-39(27)41(33(25)32)55(54)61(64)57(47)59-51(45)49(37)53-43(35)42(34)52-48(36)50(44)58(56(46)60)65(68)62(52)63(53)66(59)68/h2-5,64H,1H3.
What are the key properties of methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate?
methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate has a molecular weight of 856.81 g/mol, XLogP of 17.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(9H-(C60-Ih)[5,6]fulleren-1-yl)benzoate is sourced from PubChem (CID 139252675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).