bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate

C42H28N2O4 — CID 153305205

IUPACbis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate
SMILESO=C(Oc1cc(-c2ccccc2)nc(-c2ccccc2)c1)c1ccc(C(=O)Oc2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1
InChIInChI=1S/C42H28N2O4/c45-41(47-35-25-37(29-13-5-1-6-14-29)43-38(26-35)30-15-7-2-8-16-30)33-21-23-34(24-22-33)42(46)48-36-27-39(31-17-9-3-10-18-31)44-40(28-36)32-19-11-4-12-20-32/h1-28H
InChIKeyPOFAXXLOBGMDIH-UHFFFAOYSA-N
MW624.70 g/mol
LogP9.58
Rot. Bonds8

About bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate

bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate (PubChem CID 153305205) has the molecular formula C42H28N2O4 and a molecular weight of 624.70 g/mol. Its IUPAC name is bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate
PubChem CID153305205
Molecular FormulaC42H28N2O4
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Namebis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate
SMILESO=C(Oc1cc(-c2ccccc2)nc(-c2ccccc2)c1)c1ccc(C(=O)Oc2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1
InChIInChI=1S/C42H28N2O4/c45-41(47-35-25-37(29-13-5-1-6-14-29)43-38(26-35)30-15-7-2-8-16-30)33-21-23-34(24-22-33)42(46)48-36-27-39(31-17-9-3-10-18-31)44-40(28-36)32-19-11-4-12-20-32/h1-28H
InChIKeyPOFAXXLOBGMDIH-UHFFFAOYSA-N
XLogP9.58
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate (CID 153305205) is bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate is O=C(Oc1cc(-c2ccccc2)nc(-c2ccccc2)c1)c1ccc(C(=O)Oc2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1.
What is the InChIKey of bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate?
The InChIKey is POFAXXLOBGMDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O4/c45-41(47-35-25-37(29-13-5-1-6-14-29)43-38(26-35)30-15-7-2-8-16-30)33-21-23-34(24-22-33)42(46)48-36-27-39(31-17-9-3-10-18-31)44-40(28-36)32-19-11-4-12-20-32/h1-28H.
What are the key properties of bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate?
bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate has a molecular weight of 624.70 g/mol, XLogP of 9.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-diphenyl-4-pyridinyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 153305205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).