1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine

C34H32N8 — CID 138398899

IUPAC1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine
SMILESCc1cc(/C=N/N=c2\[nH][nH]/c(=N/N=C/c3cc(C)n(-c4ccccc4)c3C)c3ccccc23)c(C)n1-c1ccccc1
InChIInChI=1S/C34H32N8/c1-23-19-27(25(3)41(23)29-13-7-5-8-14-29)21-35-37-33-31-17-11-12-18-32(31)34(40-39-33)38-36-22-28-20-24(2)42(26(28)4)30-15-9-6-10-16-30/h5-22H,1-4H3,(H,37,39)(H,38,40)/b35-21+,36-22+
InChIKeyKENGDGAFHQXMES-JTOYJDTJSA-N
MW552.69 g/mol
LogP6.18
Rot. Bonds6

About 1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine

1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine (PubChem CID 138398899) has the molecular formula C34H32N8 and a molecular weight of 552.69 g/mol. Its IUPAC name is 1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine.

Molecular Properties

Compound Name1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine
PubChem CID138398899
Molecular FormulaC34H32N8
Molecular Weight552.69 g/mol
Exact Mass552.27
IUPAC Name1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine
SMILESCc1cc(/C=N/N=c2\[nH][nH]/c(=N/N=C/c3cc(C)n(-c4ccccc4)c3C)c3ccccc23)c(C)n1-c1ccccc1
InChIInChI=1S/C34H32N8/c1-23-19-27(25(3)41(23)29-13-7-5-8-14-29)21-35-37-33-31-17-11-12-18-32(31)34(40-39-33)38-36-22-28-20-24(2)42(26(28)4)30-15-9-6-10-16-30/h5-22H,1-4H3,(H,37,39)(H,38,40)/b35-21+,36-22+
InChIKeyKENGDGAFHQXMES-JTOYJDTJSA-N
XLogP6.18
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine?
The IUPAC name of 1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine (CID 138398899) is 1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine.
What is the SMILES notation for 1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine?
The canonical SMILES for 1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine is Cc1cc(/C=N/N=c2\[nH][nH]/c(=N/N=C/c3cc(C)n(-c4ccccc4)c3C)c3ccccc23)c(C)n1-c1ccccc1.
What is the InChIKey of 1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine?
The InChIKey is KENGDGAFHQXMES-JTOYJDTJSA-N. The full InChI is InChI=1S/C34H32N8/c1-23-19-27(25(3)41(23)29-13-7-5-8-14-29)21-35-37-33-31-17-11-12-18-32(31)34(40-39-33)38-36-22-28-20-24(2)42(26(28)4)30-15-9-6-10-16-30/h5-22H,1-4H3,(H,37,39)(H,38,40)/b35-21+,36-22+.
What are the key properties of 1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine?
1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine has a molecular weight of 552.69 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2,3-dihydrophthalazine-1,4-diimine is sourced from PubChem (CID 138398899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).