(5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole

C35H34BrIN4 — CID 10628642

IUPAC(5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole
SMILESCC1=N/C(=C\c2ccc(C(c3ccc(C)cc3)c3ccc(C(c4ccc(I)cc4)c4ccc(Br)[nH]4)[nH]3)[nH]2)C(C)(C)C1
InChIInChI=1S/C35H34BrIN4/c1-21-5-7-23(8-6-21)33(27-14-13-26(39-27)19-31-35(3,4)20-22(2)38-31)28-15-16-29(40-28)34(30-17-18-32(36)41-30)24-9-11-25(37)12-10-24/h5-19,33-34,39-41H,20H2,1-4H3/b31-19-
InChIKeyQQDBOLKULBQDJQ-DXJNIWACSA-N
MW717.49 g/mol
LogP9.94
Rot. Bonds7

About (5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole

(5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole (PubChem CID 10628642) has the molecular formula C35H34BrIN4 and a molecular weight of 717.49 g/mol. Its IUPAC name is (5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole.

Molecular Properties

Compound Name(5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole
PubChem CID10628642
Molecular FormulaC35H34BrIN4
Molecular Weight717.49 g/mol
Exact Mass716.10
IUPAC Name(5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole
SMILESCC1=N/C(=C\c2ccc(C(c3ccc(C)cc3)c3ccc(C(c4ccc(I)cc4)c4ccc(Br)[nH]4)[nH]3)[nH]2)C(C)(C)C1
InChIInChI=1S/C35H34BrIN4/c1-21-5-7-23(8-6-21)33(27-14-13-26(39-27)19-31-35(3,4)20-22(2)38-31)28-15-16-29(40-28)34(30-17-18-32(36)41-30)24-9-11-25(37)12-10-24/h5-19,33-34,39-41H,20H2,1-4H3/b31-19-
InChIKeyQQDBOLKULBQDJQ-DXJNIWACSA-N
XLogP9.94
TPSA59.73 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.49
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole?
The IUPAC name of (5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole (CID 10628642) is (5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole.
What is the SMILES notation for (5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole?
The canonical SMILES for (5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole is CC1=N/C(=C\c2ccc(C(c3ccc(C)cc3)c3ccc(C(c4ccc(I)cc4)c4ccc(Br)[nH]4)[nH]3)[nH]2)C(C)(C)C1.
What is the InChIKey of (5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole?
The InChIKey is QQDBOLKULBQDJQ-DXJNIWACSA-N. The full InChI is InChI=1S/C35H34BrIN4/c1-21-5-7-23(8-6-21)33(27-14-13-26(39-27)19-31-35(3,4)20-22(2)38-31)28-15-16-29(40-28)34(30-17-18-32(36)41-30)24-9-11-25(37)12-10-24/h5-19,33-34,39-41H,20H2,1-4H3/b31-19-.
What are the key properties of (5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole?
(5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole has a molecular weight of 717.49 g/mol, XLogP of 9.94, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[[5-[(5-bromo-1H-pyrrol-2-yl)-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-2,4,4-trimethyl-3H-pyrrole is sourced from PubChem (CID 10628642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).