6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine

C29H27N3O — CID 10455562

IUPAC6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(-c5ccccc5)cc4)c3c2C)cc1
InChIInChI=1S/C29H27N3O/c1-5-33-26-17-15-25(16-18-26)32-20(3)27-19(2)30-31-29(28(27)21(32)4)24-13-11-23(12-14-24)22-9-7-6-8-10-22/h6-18H,5H2,1-4H3
InChIKeyXAOACLDLTVRCIY-UHFFFAOYSA-N
MW433.56 g/mol
LogP7.08
Rot. Bonds5

About 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine

6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine (PubChem CID 10455562) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine
PubChem CID10455562
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC Name6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(-c5ccccc5)cc4)c3c2C)cc1
InChIInChI=1S/C29H27N3O/c1-5-33-26-17-15-25(16-18-26)32-20(3)27-19(2)30-31-29(28(27)21(32)4)24-13-11-23(12-14-24)22-9-7-6-8-10-22/h6-18H,5H2,1-4H3
InChIKeyXAOACLDLTVRCIY-UHFFFAOYSA-N
XLogP7.08
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine?
The IUPAC name of 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine (CID 10455562) is 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine.
What is the SMILES notation for 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine?
The canonical SMILES for 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine is CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(-c5ccccc5)cc4)c3c2C)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine?
The InChIKey is XAOACLDLTVRCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O/c1-5-33-26-17-15-25(16-18-26)32-20(3)27-19(2)30-31-29(28(27)21(32)4)24-13-11-23(12-14-24)22-9-7-6-8-10-22/h6-18H,5H2,1-4H3.
What are the key properties of 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine?
6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine has a molecular weight of 433.56 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-1,5,7-trimethyl-4-(4-phenylphenyl)pyrrolo[3,4-d]pyridazine is sourced from PubChem (CID 10455562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).