CID 162299947

C168H119B5Ir4N20O — CID 162299947

IUPAC—
SMILESCN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3cccc4c3N2C1C4.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H18BN3.4C22H16BN3.C16H9N2O.2C15H10N.C11H8N.4Ir/c1-25-14-21-24-18-10-4-2-8-16(18)17-9-3-5-11-19(17)27(24)20-12-6-7-15-13-22(25)26(21)23(15)20;4*1-24-14-22-23-18-10-4-2-8-16(18)17-9-3-5-11-19(17)26(23)21-13-7-6-12-20(21)25(22)15-24;1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2-12,14,22H,13H2,1H3;4*2-11,13-15H,1H3;1-5,7-10H;2*1-6,8-11H;1-6,8-9H;;;;/q;4*-2;4*-1;4*+3
InChIKeyFIQFTLLMMDGMMQ-UHFFFAOYSA-N
MW3256.87 g/mol
LogP32.60
Rot. Bonds4

About CID 162299947

CID 162299947 (PubChem CID 162299947) has the molecular formula C168H119B5Ir4N20O and a molecular weight of 3256.87 g/mol.

Molecular Properties

Compound NameCID 162299947
PubChem CID162299947
Molecular FormulaC168H119B5Ir4N20O
Molecular Weight3256.87 g/mol
Exact Mass3258.89
IUPAC Name—
SMILESCN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3cccc4c3N2C1C4.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H18BN3.4C22H16BN3.C16H9N2O.2C15H10N.C11H8N.4Ir/c1-25-14-21-24-18-10-4-2-8-16(18)17-9-3-5-11-19(17)27(24)20-12-6-7-15-13-22(25)26(21)23(15)20;4*1-24-14-22-23-18-10-4-2-8-16(18)17-9-3-5-11-19(17)26(23)21-13-7-6-12-20(21)25(22)15-24;1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2-12,14,22H,13H2,1H3;4*2-11,13-15H,1H3;1-5,7-10H;2*1-6,8-11H;1-6,8-9H;;;;/q;4*-2;4*-1;4*+3
InChIKeyFIQFTLLMMDGMMQ-UHFFFAOYSA-N
XLogP32.60
TPSA126.19 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003256.87
LogP ≤ 532.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

CID 157433903
CID 157433903
CID 162299909
CID 162299909
CID 162299950
CID 162299950
iridium;8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)germane
CID 162776734
iridium;pentakis(iridium(3+));9-methyl-7-(3-phenylbenzene-6-id-1-yl)-8H-purin-8-ide;4-[4-(4-methylphenyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;tris(4-(4-methylphenyl)-2-phenylpyridine);2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-(3-phenylbenzene-6-id-1-yl)isoquinoline;4-(3-phenylbenzene-6-id-1-yl)quinazoline;2-(3-phenylbenzene-6-id-1-yl)quinoline;hexakis(2-phenylpyridine);bis(2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine)
CID 158645562
2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;pentakis(diphenylphosphorylbenzene);pentakis(iridium);3-phenylisoquinoline;2-phenylpyridine;2-phenylquinoline
CID 163819827
CID 162273457
CID 162273457
8-[4-[2-(2,6-dimethylphenyl)-5-methylquinolin-6-yl]-5-methyl-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 176779118
8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168827930
8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156671354
iridium(3+);bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 170655079
8-(1-dibenzothiophen-4-ylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156667756

Frequently Asked Questions

What is the IUPAC name of CID 162299947?
The IUPAC name of CID 162299947 (CID 162299947) is not available.
What is the SMILES notation for CID 162299947?
The canonical SMILES for CID 162299947 is CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3cccc4c3N2C1C4.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c(oc3ncccc32)c1-c1ccccn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 162299947?
The InChIKey is FIQFTLLMMDGMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BN3.4C22H16BN3.C16H9N2O.2C15H10N.C11H8N.4Ir/c1-25-14-21-24-18-10-4-2-8-16(18)17-9-3-5-11-19(17)27(24)20-12-6-7-15-13-22(25)26(21)23(15)20;4*1-24-14-22-23-18-10-4-2-8-16(18)17-9-3-5-11-19(17)26(23)21-13-7-6-12-20(21)25(22)15-24;1-2-9-17-14(8-1)13-6-3-5-11-12-7-4-10-18-16(12)19-15(11)13;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2-12,14,22H,13H2,1H3;4*2-11,13-15H,1H3;1-5,7-10H;2*1-6,8-11H;1-6,8-9H;;;;/q;4*-2;4*-1;4*+3.
What are the key properties of CID 162299947?
CID 162299947 has a molecular weight of 3256.87 g/mol, XLogP of 32.60, 4 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162299947 is sourced from PubChem (CID 162299947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).