bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine

C49H30Br2IrN3 — CID 58946398

IUPACbis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine
SMILESBrc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.Brc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C19H11BrN.C11H8N.Ir/c2*20-17-9-7-13(8-10-17)16-11-15-6-5-14-3-1-2-4-18(14)19(15)21-12-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-3,5-12H;1-6,8-9H;/q3*-1;+3
InChIKeyXWIMZUCPBIATHZ-UHFFFAOYSA-N
MW1012.83 g/mol
LogP13.78
Rot. Bonds3

About bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine

bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine (PubChem CID 58946398) has the molecular formula C49H30Br2IrN3 and a molecular weight of 1012.83 g/mol. Its IUPAC name is bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine.

Molecular Properties

Compound Namebis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine
PubChem CID58946398
Molecular FormulaC49H30Br2IrN3
Molecular Weight1012.83 g/mol
Exact Mass1011.04
IUPAC Namebis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine
SMILESBrc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.Brc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C19H11BrN.C11H8N.Ir/c2*20-17-9-7-13(8-10-17)16-11-15-6-5-14-3-1-2-4-18(14)19(15)21-12-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-3,5-12H;1-6,8-9H;/q3*-1;+3
InChIKeyXWIMZUCPBIATHZ-UHFFFAOYSA-N
XLogP13.78
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.83
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-(4-Bromophenyl)-2,2':6',2''-terpyridine
CID 10762837
6-(4-Bromophenyl)indolizino[3,2-c]quinoline
CID 118970875
2-(4-Bromophenyl)-8-methyl-5,6-dihydrodipyrrolo[1,2-a:2',1'-c]pyrazine
CID 772863
(2-(4-methyl-5-phenyl-2-pyridinyl-kappaN)phenyl-kappaC)bis(2-(2-pyridinyl-kappaN)phenyl-kappaC) Iridium
CID 59546880
Tris(benzo(h)quinoline-c10,n)iridium(III)
CID 59734800
5,11-dibromo-2,2-difluoro-6,10-dimethyl-8-phenyl-4,12-bis[(E)-2-pyridin-4-ylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139038746
2-(4-Bromophenyl)-5,6-dihydrodipyrrolo[1,2-a:2',1'-c]pyrazine
CID 775638
5-(4-Bromophenyl)-2,2'-bipyridine
CID 12186608
6-(4-Bromophenyl)-4-(4-fluorophenyl)-2,2'-bipyridine
CID 73891082
2-(4-Bromophenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline
CID 778929
13-(4-Bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 11430592
12-(4-Bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene
CID 15265608

Frequently Asked Questions

What is the IUPAC name of bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine?
The IUPAC name of bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine (CID 58946398) is bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine.
What is the SMILES notation for bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine?
The canonical SMILES for bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine is Brc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.Brc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine?
The InChIKey is XWIMZUCPBIATHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H11BrN.C11H8N.Ir/c2*20-17-9-7-13(8-10-17)16-11-15-6-5-14-3-1-2-4-18(14)19(15)21-12-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*1-3,5-12H;1-6,8-9H;/q3*-1;+3.
What are the key properties of bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine?
bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine has a molecular weight of 1012.83 g/mol, XLogP of 13.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);iridium(3+);2-phenylpyridine is sourced from PubChem (CID 58946398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).