3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile

C29H18ClN3 — CID 11517898

IUPAC3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile
SMILESN#Cc1c(Cl)nnc(-c2ccccc2-c2ccccc2)c1-c1ccccc1-c1ccccc1
InChIInChI=1S/C29H18ClN3/c30-29-26(19-31)27(24-17-9-7-15-22(24)20-11-3-1-4-12-20)28(32-33-29)25-18-10-8-16-23(25)21-13-5-2-6-14-21/h1-18H
InChIKeyJOHLYMLBRCCCNL-UHFFFAOYSA-N
MW443.94 g/mol
LogP7.67
Rot. Bonds4

About 3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile

3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile (PubChem CID 11517898) has the molecular formula C29H18ClN3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile
PubChem CID11517898
Molecular FormulaC29H18ClN3
Molecular Weight443.94 g/mol
Exact Mass443.12
IUPAC Name3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile
SMILESN#Cc1c(Cl)nnc(-c2ccccc2-c2ccccc2)c1-c1ccccc1-c1ccccc1
InChIInChI=1S/C29H18ClN3/c30-29-26(19-31)27(24-17-9-7-15-22(24)20-11-3-1-4-12-20)28(32-33-29)25-18-10-8-16-23(25)21-13-5-2-6-14-21/h1-18H
InChIKeyJOHLYMLBRCCCNL-UHFFFAOYSA-N
XLogP7.67
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.94
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile?
The IUPAC name of 3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile (CID 11517898) is 3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile.
What is the SMILES notation for 3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile?
The canonical SMILES for 3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile is N#Cc1c(Cl)nnc(-c2ccccc2-c2ccccc2)c1-c1ccccc1-c1ccccc1.
What is the InChIKey of 3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile?
The InChIKey is JOHLYMLBRCCCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClN3/c30-29-26(19-31)27(24-17-9-7-15-22(24)20-11-3-1-4-12-20)28(32-33-29)25-18-10-8-16-23(25)21-13-5-2-6-14-21/h1-18H.
What are the key properties of 3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile?
3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile has a molecular weight of 443.94 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6-bis(2-phenylphenyl)pyridazine-4-carbonitrile is sourced from PubChem (CID 11517898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).