dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate

C96H72N4O16 — CID 139147934

IUPACdibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cc(-c2ccc(-c3cc(C(=O)OCc4ccccc4)nc(C(=O)OCc4ccccc4)c3)cc2)cc(C(=O)OCc2ccccc2)n1.O=C(OCc1ccccc1)c1cc(-c2ccc(-c3cc(C(=O)OCc4ccccc4)nc(C(=O)OCc4ccccc4)c3)cc2)cc(C(=O)OCc2ccccc2)n1
InChIInChI=1S/2C48H36N2O8/c2*51-45(55-29-33-13-5-1-6-14-33)41-25-39(26-42(49-41)46(52)56-30-34-15-7-2-8-16-34)37-21-23-38(24-22-37)40-27-43(47(53)57-31-35-17-9-3-10-18-35)50-44(28-40)48(54)58-32-36-19-11-4-12-20-36/h2*1-28H,29-32H2
InChIKeyQMDAUTNWGFGGRT-UHFFFAOYSA-N
MW1537.64 g/mol
LogP18.48
Rot. Bonds28

About dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate

dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate (PubChem CID 139147934) has the molecular formula C96H72N4O16 and a molecular weight of 1537.64 g/mol. Its IUPAC name is dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate
PubChem CID139147934
Molecular FormulaC96H72N4O16
Molecular Weight1537.64 g/mol
Exact Mass1536.49
IUPAC Namedibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cc(-c2ccc(-c3cc(C(=O)OCc4ccccc4)nc(C(=O)OCc4ccccc4)c3)cc2)cc(C(=O)OCc2ccccc2)n1.O=C(OCc1ccccc1)c1cc(-c2ccc(-c3cc(C(=O)OCc4ccccc4)nc(C(=O)OCc4ccccc4)c3)cc2)cc(C(=O)OCc2ccccc2)n1
InChIInChI=1S/2C48H36N2O8/c2*51-45(55-29-33-13-5-1-6-14-33)41-25-39(26-42(49-41)46(52)56-30-34-15-7-2-8-16-34)37-21-23-38(24-22-37)40-27-43(47(53)57-31-35-17-9-3-10-18-35)50-44(28-40)48(54)58-32-36-19-11-4-12-20-36/h2*1-28H,29-32H2
InChIKeyQMDAUTNWGFGGRT-UHFFFAOYSA-N
XLogP18.48
TPSA261.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.64
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5,6-diphenylpyridine-2-carboxylate
CID 14789610
10,10'-Dimethyl-9,9'-biacridinium Bis(monomethyl Terephthalate)
CID 131697924
Ethyl 4,5-bis(4-phenylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
CID 135029727
Diethyl 4-(4-tert-butylphenyl)pyridine-2,6-dicarboxylate
CID 118949076
Diethyl 4-anthracen-9-ylpyridine-2,6-dicarboxylate
CID 118949144
Methyl 6-[3-[2-ethyl-5-[6-methoxycarbonyl-2-[4-(trifluoromethyl)phenyl]pyridin-3-yl]phenyl]phenyl]-5-(4-ethylphenyl)-3-methylpyridine-2-carboxylate
CID 143640999
Propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 167546627
Ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 167662769
[(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate
CID 169018230
1,1,1-Trifluorooctan-2-yl 6-[4-[6-(1,1,1-trifluorooctan-2-yloxycarbonyl)-2-pyridinyl]phenyl]pyridine-2-carboxylate
CID 169757972
Bis[(4-methylphenyl)methyl] pyridine-2,6-dicarboxylate
CID 7473113
Ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate
CID 11606672

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate?
The IUPAC name of dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate (CID 139147934) is dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate.
What is the SMILES notation for dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate?
The canonical SMILES for dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate is O=C(OCc1ccccc1)c1cc(-c2ccc(-c3cc(C(=O)OCc4ccccc4)nc(C(=O)OCc4ccccc4)c3)cc2)cc(C(=O)OCc2ccccc2)n1.O=C(OCc1ccccc1)c1cc(-c2ccc(-c3cc(C(=O)OCc4ccccc4)nc(C(=O)OCc4ccccc4)c3)cc2)cc(C(=O)OCc2ccccc2)n1.
What is the InChIKey of dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate?
The InChIKey is QMDAUTNWGFGGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H36N2O8/c2*51-45(55-29-33-13-5-1-6-14-33)41-25-39(26-42(49-41)46(52)56-30-34-15-7-2-8-16-34)37-21-23-38(24-22-37)40-27-43(47(53)57-31-35-17-9-3-10-18-35)50-44(28-40)48(54)58-32-36-19-11-4-12-20-36/h2*1-28H,29-32H2.
What are the key properties of dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate?
dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate has a molecular weight of 1537.64 g/mol, XLogP of 18.48, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 139147934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).