CID 176865524

C56H48BIrN3O2-2 — CID 176865524

IUPAC—
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3c(c2)B2c4ccccc4Oc4cccc(c42)O3)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C41H32BN2O2.C15H16N.Ir/c1-24(2)28-13-9-14-29(25(3)4)39(28)44-40-30-12-6-5-11-26(30)19-21-33(40)43-41(44)27-20-22-35-32(23-27)42-31-15-7-8-16-34(31)45-36-17-10-18-37(46-35)38(36)42;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-19,21-25H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyBVRARZCHDBVIER-UHFFFAOYSA-N
MW998.05 g/mol
LogP12.46
Rot. Bonds5

About CID 176865524

CID 176865524 (PubChem CID 176865524) has the molecular formula C56H48BIrN3O2-2 and a molecular weight of 998.05 g/mol.

Molecular Properties

Compound NameCID 176865524
PubChem CID176865524
Molecular FormulaC56H48BIrN3O2-2
Molecular Weight998.05 g/mol
Exact Mass998.35
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3c(c2)B2c4ccccc4Oc4cccc(c42)O3)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C41H32BN2O2.C15H16N.Ir/c1-24(2)28-13-9-14-29(25(3)4)39(28)44-40-30-12-6-5-11-26(30)19-21-33(40)43-41(44)27-20-22-35-32(23-27)42-31-15-7-8-16-34(31)45-36-17-10-18-37(46-35)38(36)42;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-19,21-25H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyBVRARZCHDBVIER-UHFFFAOYSA-N
XLogP12.46
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.05
LogP ≤ 512.46
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

iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzo[e]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 164750051
2-[3-(4,22-ditert-butyl-8,18-dioxa-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9,11,13,15,17(25),19(24),20,22-undecaen-13-yl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(4-fluorobenzene-6-id-1-yl)-4,5-dimethylpyridine;iridium
CID 177264235
CID 176865471
CID 176865471
2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156658879
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 176644006
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 167331803
CID 167332375
CID 167332375
iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 164790859
CID 176817186
CID 176817186
CID 177303095
CID 177303095
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752028
CID 176823381
CID 176823381

Frequently Asked Questions

What is the IUPAC name of CID 176865524?
The IUPAC name of CID 176865524 (CID 176865524) is not available.
What is the SMILES notation for CID 176865524?
The canonical SMILES for CID 176865524 is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc3c(c2)B2c4ccccc4Oc4cccc(c42)O3)nc2ccc3ccccc3c21.[Ir].
What is the InChIKey of CID 176865524?
The InChIKey is BVRARZCHDBVIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32BN2O2.C15H16N.Ir/c1-24(2)28-13-9-14-29(25(3)4)39(28)44-40-30-12-6-5-11-26(30)19-21-33(40)43-41(44)27-20-22-35-32(23-27)42-31-15-7-8-16-34(31)45-36-17-10-18-37(46-35)38(36)42;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-19,21-25H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 176865524?
CID 176865524 has a molecular weight of 998.05 g/mol, XLogP of 12.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176865524 is sourced from PubChem (CID 176865524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).