ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate

C54H44N6O8 — CID 177391937

IUPACethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6cccc(C(=O)OCC)n6)nc(-c6cccc(C(=O)OCC)n6)c5)cc4)cc3)cc(-c3cccc(C(=O)OCC)n3)n2)n1
InChIInChI=1S/C54H44N6O8/c1-5-65-51(61)43-17-9-13-39(55-43)47-29-37(30-48(59-47)40-14-10-18-44(56-40)52(62)66-6-2)35-25-21-33(22-26-35)34-23-27-36(28-24-34)38-31-49(41-15-11-19-45(57-41)53(63)67-7-3)60-50(32-38)42-16-12-20-46(58-42)54(64)68-8-4/h9-32H,5-8H2,1-4H3
InChIKeyHWTHDDXUUUTEDU-UHFFFAOYSA-N
MW904.98 g/mol
LogP10.43
Rot. Bonds15

About ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate

ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate (PubChem CID 177391937) has the molecular formula C54H44N6O8 and a molecular weight of 904.98 g/mol. Its IUPAC name is ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
PubChem CID177391937
Molecular FormulaC54H44N6O8
Molecular Weight904.98 g/mol
Exact Mass904.32
IUPAC Nameethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6cccc(C(=O)OCC)n6)nc(-c6cccc(C(=O)OCC)n6)c5)cc4)cc3)cc(-c3cccc(C(=O)OCC)n3)n2)n1
InChIInChI=1S/C54H44N6O8/c1-5-65-51(61)43-17-9-13-39(55-43)47-29-37(30-48(59-47)40-14-10-18-44(56-40)52(62)66-6-2)35-25-21-33(22-26-35)34-23-27-36(28-24-34)38-31-49(41-15-11-19-45(57-41)53(63)67-7-3)60-50(32-38)42-16-12-20-46(58-42)54(64)68-8-4/h9-32H,5-8H2,1-4H3
InChIKeyHWTHDDXUUUTEDU-UHFFFAOYSA-N
XLogP10.43
TPSA182.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.98
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
CID 10892158
ethyl 6-(3-amino-5-methylphenyl)pyridine-2-carboxylate
CID 137423081
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 6-[2-[3-(4-phenylphenyl)propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
CID 24800513
butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate
CID 126503595
ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate
CID 143033870
ethyl 6-[2-[2-(2-aminoethoxy)ethoxy]-4-pyridinyl]pyridine-2-carboxylate
CID 90431102
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 4-azulen-2-ylbenzoate
CID 122206706
diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate
CID 102149888
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate (CID 177391937) is ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6cccc(C(=O)OCC)n6)nc(-c6cccc(C(=O)OCC)n6)c5)cc4)cc3)cc(-c3cccc(C(=O)OCC)n3)n2)n1.
What is the InChIKey of ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate?
The InChIKey is HWTHDDXUUUTEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N6O8/c1-5-65-51(61)43-17-9-13-39(55-43)47-29-37(30-48(59-47)40-14-10-18-44(56-40)52(62)66-6-2)35-25-21-33(22-26-35)34-23-27-36(28-24-34)38-31-49(41-15-11-19-45(57-41)53(63)67-7-3)60-50(32-38)42-16-12-20-46(58-42)54(64)68-8-4/h9-32H,5-8H2,1-4H3.
What are the key properties of ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate?
ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate has a molecular weight of 904.98 g/mol, XLogP of 10.43, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 177391937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).