3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

C30H21IrN2- — CID 59358558

IUPAC3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILESC=Cc1ccc(-c2ccc3c(c2)c2ccc[c-]c2c2ncc(Cc4ccccc4)n32)cc1.[Ir]
InChIInChI=1S/C30H21N2.Ir/c1-2-21-12-14-23(15-13-21)24-16-17-29-28(19-24)26-10-6-7-11-27(26)30-31-20-25(32(29)30)18-22-8-4-3-5-9-22;/h2-10,12-17,19-20H,1,18H2;/q-1;
InChIKeyUTUBIZLHKKVFLK-UHFFFAOYSA-N
MW601.73 g/mol
LogP7.34
Rot. Bonds4

About 3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (PubChem CID 59358558) has the molecular formula C30H21IrN2- and a molecular weight of 601.73 g/mol. Its IUPAC name is 3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.

Molecular Properties

Compound Name3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
PubChem CID59358558
Molecular FormulaC30H21IrN2-
Molecular Weight601.73 g/mol
Exact Mass602.13
IUPAC Name3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILESC=Cc1ccc(-c2ccc3c(c2)c2ccc[c-]c2c2ncc(Cc4ccccc4)n32)cc1.[Ir]
InChIInChI=1S/C30H21N2.Ir/c1-2-21-12-14-23(15-13-21)24-16-17-29-28(19-24)26-10-6-7-11-27(26)30-31-20-25(32(29)30)18-22-8-4-3-5-9-22;/h2-10,12-17,19-20H,1,18H2;/q-1;
InChIKeyUTUBIZLHKKVFLK-UHFFFAOYSA-N
XLogP7.34
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

iridium;7-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58943914
3,7-bis(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;2-(2-methylimidazol-3-id-4-yl)pyridine
CID 58163114
3,9-bis(4-ethenylphenyl)carbazole
CID 154999846
3-chloro-6-(4-ethenylphenyl)-9-phenylcarbazole
CID 155172977
iridium;7-phenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;praseodymium
CID 59858700
3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 160881462
3-(4-chlorophenyl)-9-(4-ethenylphenyl)carbazole
CID 154697373
4-(4-ethenylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 177116992
4-[4-(4-ethenylphenyl)phenyl]-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 58568926
3-[2,6-bis(2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 160802426
4-[6-(4-ethenylphenyl)-9-phenylcarbazol-3-yl]-N-phenylaniline
CID 155015689
9-(4-ethenylphenyl)-10-(3-phenylphenyl)anthracene
CID 23574112

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The IUPAC name of 3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (CID 59358558) is 3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.
What is the SMILES notation for 3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The canonical SMILES for 3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is C=Cc1ccc(-c2ccc3c(c2)c2ccc[c-]c2c2ncc(Cc4ccccc4)n32)cc1.[Ir].
What is the InChIKey of 3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The InChIKey is UTUBIZLHKKVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N2.Ir/c1-2-21-12-14-23(15-13-21)24-16-17-29-28(19-24)26-10-6-7-11-27(26)30-31-20-25(32(29)30)18-22-8-4-3-5-9-22;/h2-10,12-17,19-20H,1,18H2;/q-1;.
What are the key properties of 3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium has a molecular weight of 601.73 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(4-ethenylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is sourced from PubChem (CID 59358558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).