CID 176802271

C48H30BIrN3O2-2 — CID 176802271

IUPAC—
SMILES[Ir].[c-]1ccc2c(oc3cc4c(cc32)Oc2ccccc2B4c2ccccc2)c1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C37H22BN2O2.C11H8N.Ir/c1-3-12-24(13-4-1)38-29-18-7-10-21-33(29)41-35-22-28-26-16-11-17-27(36(26)42-34(28)23-30(35)38)37-39-31-19-8-9-20-32(31)40(37)25-14-5-2-6-15-25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-16,18-23H;1-6,8-9H;/q2*-1;
InChIKeyZHXHSMZYOOQZFW-UHFFFAOYSA-N
MW883.82 g/mol
LogP9.56
Rot. Bonds4

About CID 176802271

CID 176802271 (PubChem CID 176802271) has the molecular formula C48H30BIrN3O2-2 and a molecular weight of 883.82 g/mol.

Molecular Properties

Compound NameCID 176802271
PubChem CID176802271
Molecular FormulaC48H30BIrN3O2-2
Molecular Weight883.82 g/mol
Exact Mass884.21
IUPAC Name—
SMILES[Ir].[c-]1ccc2c(oc3cc4c(cc32)Oc2ccccc2B4c2ccccc2)c1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C37H22BN2O2.C11H8N.Ir/c1-3-12-24(13-4-1)38-29-18-7-10-21-33(29)41-35-22-28-26-16-11-17-27(36(26)42-34(28)23-30(35)38)37-39-31-19-8-9-20-32(31)40(37)25-14-5-2-6-15-25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-16,18-23H;1-6,8-9H;/q2*-1;
InChIKeyZHXHSMZYOOQZFW-UHFFFAOYSA-N
XLogP9.56
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.82
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine
CID 164824770
iridium;2-phenylpyridine;trimethyl-[6-(3-phenylimidazo[4,5-b]pyridin-2-yl)-7H-dibenzofuran-7-id-3-yl]germane
CID 164826362
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
CID 164827018
1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole
CID 176802108
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-5-methyl-3-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826899
2-(3H-dibenzofuran-3-id-4-yl)-3,5-diphenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164825468
2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
CID 164826366
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164826646
iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-3-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164824410
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-phenylimidazo[4,5-c]cinnoline;iridium;2-phenylpyridine
CID 164826269

Frequently Asked Questions

What is the IUPAC name of CID 176802271?
The IUPAC name of CID 176802271 (CID 176802271) is not available.
What is the SMILES notation for CID 176802271?
The canonical SMILES for CID 176802271 is [Ir].[c-]1ccc2c(oc3cc4c(cc32)Oc2ccccc2B4c2ccccc2)c1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 176802271?
The InChIKey is ZHXHSMZYOOQZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BN2O2.C11H8N.Ir/c1-3-12-24(13-4-1)38-29-18-7-10-21-33(29)41-35-22-28-26-16-11-17-27(36(26)42-34(28)23-30(35)38)37-39-31-19-8-9-20-32(31)40(37)25-14-5-2-6-15-25;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-16,18-23H;1-6,8-9H;/q2*-1;.
What are the key properties of CID 176802271?
CID 176802271 has a molecular weight of 883.82 g/mol, XLogP of 9.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176802271 is sourced from PubChem (CID 176802271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).