methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate

C30H24BrNO2 — CID 170555311

IUPACmethyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)C(c2ccccc2)=CC(c2ccccc2)N1c1ccc(Br)cc1
InChIInChI=1S/C30H24BrNO2/c1-34-29(33)30(24-15-9-4-10-16-24)27(22-11-5-2-6-12-22)21-28(23-13-7-3-8-14-23)32(30)26-19-17-25(31)18-20-26/h2-21,28H,1H3
InChIKeyQOBNGNJOXSODBB-UHFFFAOYSA-N
MW510.43 g/mol
LogP7.16
Rot. Bonds5

About methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate

methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate (PubChem CID 170555311) has the molecular formula C30H24BrNO2 and a molecular weight of 510.43 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate
PubChem CID170555311
Molecular FormulaC30H24BrNO2
Molecular Weight510.43 g/mol
Exact Mass509.10
IUPAC Namemethyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate
SMILESCOC(=O)C1(c2ccccc2)C(c2ccccc2)=CC(c2ccccc2)N1c1ccc(Br)cc1
InChIInChI=1S/C30H24BrNO2/c1-34-29(33)30(24-15-9-4-10-16-24)27(22-11-5-2-6-12-22)21-28(23-13-7-3-8-14-23)32(30)26-19-17-25(31)18-20-26/h2-21,28H,1H3
InChIKeyQOBNGNJOXSODBB-UHFFFAOYSA-N
XLogP7.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate (CID 170555311) is methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate is COC(=O)C1(c2ccccc2)C(c2ccccc2)=CC(c2ccccc2)N1c1ccc(Br)cc1.
What is the InChIKey of methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate?
The InChIKey is QOBNGNJOXSODBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrNO2/c1-34-29(33)30(24-15-9-4-10-16-24)27(22-11-5-2-6-12-22)21-28(23-13-7-3-8-14-23)32(30)26-19-17-25(31)18-20-26/h2-21,28H,1H3.
What are the key properties of methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate?
methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate has a molecular weight of 510.43 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)-2,4,5-triphenyl-2H-pyrrole-5-carboxylate is sourced from PubChem (CID 170555311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).