bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel

C32H28ClN8Ni — CID 87631405

IUPACbis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel
SMILESCc1cccc(-c2ccc(-c3cccc(C)n3)nn2)n1.Cc1cccc(-c2ccc(-c3cccc(C)n3)nn2)n1.Cl[Ni]
InChIInChI=1S/2C16H14N4.ClH.Ni/c2*1-11-5-3-7-13(17-11)15-9-10-16(20-19-15)14-8-4-6-12(2)18-14;;/h2*3-10H,1-2H3;1H;/q;;;+1/p-1
InChIKeyUPAFFSHBECNCOJ-UHFFFAOYSA-M
MW618.78 g/mol
LogP7.12
Rot. Bonds4

About bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel

bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel (PubChem CID 87631405) has the molecular formula C32H28ClN8Ni and a molecular weight of 618.78 g/mol. Its IUPAC name is bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel.

Molecular Properties

Compound Namebis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel
PubChem CID87631405
Molecular FormulaC32H28ClN8Ni
Molecular Weight618.78 g/mol
Exact Mass617.15
IUPAC Namebis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel
SMILESCc1cccc(-c2ccc(-c3cccc(C)n3)nn2)n1.Cc1cccc(-c2ccc(-c3cccc(C)n3)nn2)n1.Cl[Ni]
InChIInChI=1S/2C16H14N4.ClH.Ni/c2*1-11-5-3-7-13(17-11)15-9-10-16(20-19-15)14-8-4-6-12(2)18-14;;/h2*3-10H,1-2H3;1H;/q;;;+1/p-1
InChIKeyUPAFFSHBECNCOJ-UHFFFAOYSA-M
XLogP7.12
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel?
The IUPAC name of bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel (CID 87631405) is bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel.
What is the SMILES notation for bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel?
The canonical SMILES for bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel is Cc1cccc(-c2ccc(-c3cccc(C)n3)nn2)n1.Cc1cccc(-c2ccc(-c3cccc(C)n3)nn2)n1.Cl[Ni].
What is the InChIKey of bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel?
The InChIKey is UPAFFSHBECNCOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C16H14N4.ClH.Ni/c2*1-11-5-3-7-13(17-11)15-9-10-16(20-19-15)14-8-4-6-12(2)18-14;;/h2*3-10H,1-2H3;1H;/q;;;+1/p-1.
What are the key properties of bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel?
bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel has a molecular weight of 618.78 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,6-bis(6-methyl-2-pyridinyl)pyridazine);chloronickel is sourced from PubChem (CID 87631405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).