3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine

C31H28N4 — CID 72655979

IUPAC3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine
SMILESCC(=Nn1c(C)ccc1-c1ccccc1)C(C)=Nn1c(-c2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C31H28N4/c1-23-19-20-29(26-13-7-4-8-14-26)34(23)32-24(2)25(3)33-35-30(27-15-9-5-10-16-27)21-22-31(35)28-17-11-6-12-18-28/h4-22H,1-3H3
InChIKeyOQHTZBQYPPSVLS-UHFFFAOYSA-N
MW456.59 g/mol
LogP7.75
Rot. Bonds6

About 3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine

3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine (PubChem CID 72655979) has the molecular formula C31H28N4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine.

Molecular Properties

Compound Name3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine
PubChem CID72655979
Molecular FormulaC31H28N4
Molecular Weight456.59 g/mol
Exact Mass456.23
IUPAC Name3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine
SMILESCC(=Nn1c(C)ccc1-c1ccccc1)C(C)=Nn1c(-c2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C31H28N4/c1-23-19-20-29(26-13-7-4-8-14-26)34(23)32-24(2)25(3)33-35-30(27-15-9-5-10-16-27)21-22-31(35)28-17-11-6-12-18-28/h4-22H,1-3H3
InChIKeyOQHTZBQYPPSVLS-UHFFFAOYSA-N
XLogP7.75
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[N-(2,5-diphenylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine
CID 72518241
(E)-1-[6-[(E)-C-methyl-N-(2-methyl-5-phenylpyrrol-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methyl-5-phenylpyrrol-1-yl)ethanimine
CID 20582706
1-N,2-N-bis(2,5-dimethylpyrrol-1-yl)acenaphthylene-1,2-diimine;2-N,3-N-bis(2,5-dimethylpyrrol-1-yl)butane-2,3-diimine;(E)-N,N'-bis(2,5-dimethylpyrrol-1-yl)ethane-1,2-diimine;2-N,3-N-bis(2,5-diphenylpyrrol-1-yl)butane-2,3-diimine;2-N,3-N-bis(2,5-diphenylpyrrol-1-yl)butane-2,3-diimine;2-N,3-N-bis[2,5-di(propan-2-yl)pyrrol-1-yl]butane-2,3-diimine;1-N,2-N-bis(2-methyl-5-phenylpyrrol-1-yl)acenaphthylene-1,2-diimine;2-N,3-N-bis(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine;methyl 2-methylpropanoate;nickel(2+)
CID 172939557
(E)-N-(2,5-dinaphthalen-1-ylpyrrol-1-yl)-3-methylbut-3-en-2-imine
CID 142013846
2-N,3-N-bis[2,5-di(propan-2-yl)pyrrol-1-yl]butane-2,3-diimine
CID 72569475
2-chloro-5-(2-methyl-5-phenylpyrrol-1-yl)benzoic acid
CID 846101
1-(cyclopropylmethyl)-2-methyl-5-phenylpyrrole
CID 130382198
2-(1,5-dimethylpyrrol-2-yl)-5-phenyl-1,3,4-oxadiazole
CID 71563567
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CID 4763677
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CID 22248201
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CID 4763712
1-[3,5-dichloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole
CID 177419277

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine?
The IUPAC name of 3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine (CID 72655979) is 3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine.
What is the SMILES notation for 3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine?
The canonical SMILES for 3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine is CC(=Nn1c(C)ccc1-c1ccccc1)C(C)=Nn1c(-c2ccccc2)ccc1-c1ccccc1.
What is the InChIKey of 3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine?
The InChIKey is OQHTZBQYPPSVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4/c1-23-19-20-29(26-13-7-4-8-14-26)34(23)32-24(2)25(3)33-35-30(27-15-9-5-10-16-27)21-22-31(35)28-17-11-6-12-18-28/h4-22H,1-3H3.
What are the key properties of 3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine?
3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine has a molecular weight of 456.59 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,5-diphenylpyrrol-1-yl)-2-N-(2-methyl-5-phenylpyrrol-1-yl)butane-2,3-diimine is sourced from PubChem (CID 72655979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).