ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate

C30H28N2O4 — CID 102527258

IUPACditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)c1c(C#Cc2ccncc2)ccc(C#Cc2ccncc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C30H28N2O4/c1-29(2,3)35-27(33)25-23(9-7-21-13-17-31-18-14-21)11-12-24(10-8-22-15-19-32-20-16-22)26(25)28(34)36-30(4,5)6/h11-20H,1-6H3
InChIKeyDYZSMZUYYOIGMD-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.19
Rot. Bonds2

About ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate

ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate (PubChem CID 102527258) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate
PubChem CID102527258
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Nameditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)c1c(C#Cc2ccncc2)ccc(C#Cc2ccncc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C30H28N2O4/c1-29(2,3)35-27(33)25-23(9-7-21-13-17-31-18-14-21)11-12-24(10-8-22-15-19-32-20-16-22)26(25)28(34)36-30(4,5)6/h11-20H,1-6H3
InChIKeyDYZSMZUYYOIGMD-UHFFFAOYSA-N
XLogP5.19
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate (CID 102527258) is ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate is CC(C)(C)OC(=O)c1c(C#Cc2ccncc2)ccc(C#Cc2ccncc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate?
The InChIKey is DYZSMZUYYOIGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-29(2,3)35-27(33)25-23(9-7-21-13-17-31-18-14-21)11-12-24(10-8-22-15-19-32-20-16-22)26(25)28(34)36-30(4,5)6/h11-20H,1-6H3.
What are the key properties of ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate?
ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate has a molecular weight of 480.56 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 102527258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).