2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole

C25H18BrN3 — CID 58882261

IUPAC2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole
SMILESCc1ccc2c3ccc(C)cc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C25H18BrN3/c1-13-3-6-16-17-7-4-14(2)10-20(17)24-23(19(16)9-13)28-25(29-24)21-12-27-22-8-5-15(26)11-18(21)22/h3-12,27H,1-2H3,(H,28,29)
InChIKeyCPVIZMCFDQVIEI-UHFFFAOYSA-N
MW440.34 g/mol
LogP7.40
Rot. Bonds1

About 2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole

2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole (PubChem CID 58882261) has the molecular formula C25H18BrN3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole
PubChem CID58882261
Molecular FormulaC25H18BrN3
Molecular Weight440.34 g/mol
Exact Mass439.07
IUPAC Name2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole
SMILESCc1ccc2c3ccc(C)cc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1
InChIInChI=1S/C25H18BrN3/c1-13-3-6-16-17-7-4-14(2)10-20(17)24-23(19(16)9-13)28-25(29-24)21-12-27-22-8-5-15(26)11-18(21)22/h3-12,27H,1-2H3,(H,28,29)
InChIKeyCPVIZMCFDQVIEI-UHFFFAOYSA-N
XLogP7.40
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole (CID 58882261) is 2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole is Cc1ccc2c3ccc(C)cc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole?
The InChIKey is CPVIZMCFDQVIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3/c1-13-3-6-16-17-7-4-14(2)10-20(17)24-23(19(16)9-13)28-25(29-24)21-12-27-22-8-5-15(26)11-18(21)22/h3-12,27H,1-2H3,(H,28,29).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole?
2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole has a molecular weight of 440.34 g/mol, XLogP of 7.40, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-5,10-dimethyl-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 58882261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).