5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde

C19H18Br2N2O — CID 11669575

IUPAC5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESCc1cc(C)c(C(c2ccc(C=O)[nH]2)c2cc(Br)c(Br)[nH]2)c(C)c1
InChIInChI=1S/C19H18Br2N2O/c1-10-6-11(2)17(12(3)7-10)18(15-5-4-13(9-24)22-15)16-8-14(20)19(21)23-16/h4-9,18,22-23H,1-3H3
InChIKeyAIGMEDLWQPSHJJ-UHFFFAOYSA-N
MW450.17 g/mol
LogP5.79
Rot. Bonds4

About 5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde

5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 11669575) has the molecular formula C19H18Br2N2O and a molecular weight of 450.17 g/mol. Its IUPAC name is 5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde
PubChem CID11669575
Molecular FormulaC19H18Br2N2O
Molecular Weight450.17 g/mol
Exact Mass447.98
IUPAC Name5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESCc1cc(C)c(C(c2ccc(C=O)[nH]2)c2cc(Br)c(Br)[nH]2)c(C)c1
InChIInChI=1S/C19H18Br2N2O/c1-10-6-11(2)17(12(3)7-10)18(15-5-4-13(9-24)22-15)16-8-14(20)19(21)23-16/h4-9,18,22-23H,1-3H3
InChIKeyAIGMEDLWQPSHJJ-UHFFFAOYSA-N
XLogP5.79
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.17
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-[(5-formyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrole-2-carbaldehyde
CID 10858812
5-[(4,5-dibromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
CID 11609648
5-[(5-bromo-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
CID 11550588
5-[(5-bromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde
CID 11689245
5-[(5-bromo-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrrole-2-carbaldehyde
CID 17747861
4-ethyl-5-[(5-formyl-1H-pyrrol-2-yl)methyl]-3-methyl-1H-pyrrole-2-carbaldehyde
CID 45118188
5-[(5-formyl-1H-pyrrol-2-yl)-diphenylmethyl]-1H-pyrrole-2-carbaldehyde
CID 85899483
5,5'-(1,3-Phenylene)bis(1H-pyrrole-2-carboxaldehyde)
CID 86100371
5-(2,4,6-Triisopropylphenyl)-2-formylpyrrole
CID 139200606
5-(2,6-Dimethylphenyl)-2-formylpyrrole
CID 139200607
5,5'-(1-Phenylethane-1,1-diyl)bis(1H-pyrrole-2-carboxaldehyde)
CID 168305877
[5-[(5-bromo-1H-pyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]-1H-pyrrol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 10745885

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde (CID 11669575) is 5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde is Cc1cc(C)c(C(c2ccc(C=O)[nH]2)c2cc(Br)c(Br)[nH]2)c(C)c1.
What is the InChIKey of 5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is AIGMEDLWQPSHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2N2O/c1-10-6-11(2)17(12(3)7-10)18(15-5-4-13(9-24)22-15)16-8-14(20)19(21)23-16/h4-9,18,22-23H,1-3H3.
What are the key properties of 5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde?
5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 450.17 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 11669575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).