CID 159550784

C94H68BIrN5P+ — CID 159550784

IUPAC—
SMILES[B]CP.[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12.c1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1.c1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C36H24N2.2C19H13N.C19H12N.CH4BP.Ir/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;3*1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;2-1-3;/h1-24H;2*1-13H;1-7,9-13H;1,3H2;/q;;;-1;;/p+2
InChIKeyVOMYIKNVKUIMBE-UHFFFAOYSA-P
MW1501.62 g/mol
LogP23.34
Rot. Bonds6

About CID 159550784

CID 159550784 (PubChem CID 159550784) has the molecular formula C94H68BIrN5P+ and a molecular weight of 1501.62 g/mol.

Molecular Properties

Compound NameCID 159550784
PubChem CID159550784
Molecular FormulaC94H68BIrN5P+
Molecular Weight1501.62 g/mol
Exact Mass1501.49
IUPAC Name—
SMILES[B]CP.[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12.c1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1.c1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C36H24N2.2C19H13N.C19H12N.CH4BP.Ir/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;3*1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;2-1-3;/h1-24H;2*1-13H;1-7,9-13H;1,3H2;/q;;;-1;;/p+2
InChIKeyVOMYIKNVKUIMBE-UHFFFAOYSA-P
XLogP23.34
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001501.62
LogP ≤ 523.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)
CID 159050367
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;iridium;2-phenylpyridine
CID 161358611
bis(4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)benzo[f]isoquinoline);4-(9,9-dimethylfluoren-2-yl)benzo[f]isoquinolin-3-ium;bis(iridium);bis(2-phenylpyridine);2-phenylpyridin-1-ium
CID 157474102
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium
CID 160896633
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
CID 158621639
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848
iridium;2-phenylpyridine;9-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]carbazole
CID 153423489
dimethyl(phosphanyl)phosphane;iridium;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;4-phenyl-2-phenylpyridine;2-phenylpyridine
CID 158033018
hexakis(iridium);tris(1-phenyl-4a,8a-dihydroisoquinoline);tris(4-phenylbenzo[f]isoquinoline)
CID 160887788
tris(iridium(3+));tris(2-phenylpyridine);hexakis(9-[4-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]carbazole)
CID 162273497

Frequently Asked Questions

What is the IUPAC name of CID 159550784?
The IUPAC name of CID 159550784 (CID 159550784) is not available.
What is the SMILES notation for CID 159550784?
The canonical SMILES for CID 159550784 is [B]CP.[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12.c1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1.c1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of CID 159550784?
The InChIKey is VOMYIKNVKUIMBE-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H24N2.2C19H13N.C19H12N.CH4BP.Ir/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;3*1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;2-1-3;/h1-24H;2*1-13H;1-7,9-13H;1,3H2;/q;;;-1;;/p+2.
What are the key properties of CID 159550784?
CID 159550784 has a molecular weight of 1501.62 g/mol, XLogP of 23.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159550784 is sourced from PubChem (CID 159550784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).