N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine

C29H27N3O — CID 6802122

IUPACN-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine
SMILESCc1ccc(-c2cc3c(nn2)-c2ccccc2C3=NOCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H27N3O/c1-19-9-13-21(14-10-19)26-17-25-27(31-30-26)23-7-5-6-8-24(23)28(25)32-33-18-20-11-15-22(16-12-20)29(2,3)4/h5-17H,18H2,1-4H3
InChIKeyHCNLFCHZAUIJTI-UHFFFAOYSA-N
MW433.56 g/mol
LogP6.70
Rot. Bonds4

About N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine

N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine (PubChem CID 6802122) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine
PubChem CID6802122
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC NameN-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine
SMILESCc1ccc(-c2cc3c(nn2)-c2ccccc2C3=NOCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H27N3O/c1-19-9-13-21(14-10-19)26-17-25-27(31-30-26)23-7-5-6-8-24(23)28(25)32-33-18-20-11-15-22(16-12-20)29(2,3)4/h5-17H,18H2,1-4H3
InChIKeyHCNLFCHZAUIJTI-UHFFFAOYSA-N
XLogP6.70
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine?
The IUPAC name of N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine (CID 6802122) is N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine?
The canonical SMILES for N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine is Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=NOCc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine?
The InChIKey is HCNLFCHZAUIJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O/c1-19-9-13-21(14-10-19)26-17-25-27(31-30-26)23-7-5-6-8-24(23)28(25)32-33-18-20-11-15-22(16-12-20)29(2,3)4/h5-17H,18H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine?
N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine has a molecular weight of 433.56 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methoxy]-3-(4-methylphenyl)indeno[1,2-c]pyridazin-5-imine is sourced from PubChem (CID 6802122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).