[(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol

C23H18BrIN2O — CID 134869851

IUPAC[(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)C2=N/C(=C\c3[nH]c(Br)cc3-c3ccc(I)cc3)C=C2)cc1
InChIInChI=1S/C23H18BrIN2O/c1-14-2-4-16(5-3-14)23(28)20-11-10-18(26-20)12-21-19(13-22(24)27-21)15-6-8-17(25)9-7-15/h2-13,23,27-28H,1H3/b18-12-
InChIKeyWJFCAPFOBAPCQA-PDGQHHTCSA-N
MW545.22 g/mol
LogP6.44
Rot. Bonds4

About [(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol

[(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol (PubChem CID 134869851) has the molecular formula C23H18BrIN2O and a molecular weight of 545.22 g/mol. Its IUPAC name is [(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name[(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol
PubChem CID134869851
Molecular FormulaC23H18BrIN2O
Molecular Weight545.22 g/mol
Exact Mass543.96
IUPAC Name[(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)C2=N/C(=C\c3[nH]c(Br)cc3-c3ccc(I)cc3)C=C2)cc1
InChIInChI=1S/C23H18BrIN2O/c1-14-2-4-16(5-3-14)23(28)20-11-10-18(26-20)12-21-19(13-22(24)27-21)15-6-8-17(25)9-7-15/h2-13,23,27-28H,1H3/b18-12-
InChIKeyWJFCAPFOBAPCQA-PDGQHHTCSA-N
XLogP6.44
TPSA48.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.22
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol?
The IUPAC name of [(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol (CID 134869851) is [(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for [(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol?
The canonical SMILES for [(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol is Cc1ccc(C(O)C2=N/C(=C\c3[nH]c(Br)cc3-c3ccc(I)cc3)C=C2)cc1.
What is the InChIKey of [(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol?
The InChIKey is WJFCAPFOBAPCQA-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H18BrIN2O/c1-14-2-4-16(5-3-14)23(28)20-11-10-18(26-20)12-21-19(13-22(24)27-21)15-6-8-17(25)9-7-15/h2-13,23,27-28H,1H3/b18-12-.
What are the key properties of [(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol?
[(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol has a molecular weight of 545.22 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-[[5-bromo-3-(4-iodophenyl)-1H-pyrrol-2-yl]methylidene]pyrrol-2-yl]-(4-methylphenyl)methanol is sourced from PubChem (CID 134869851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).