CID 176865471

C55H42IrN4O2-2 — CID 176865471

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]c3c(=O)c4ccccc4n4c5ccccc5c(=O)c(c2)c34)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C43H32N3O2.C12H10N.Ir/c1-24(2)28-16-11-17-29(25(3)4)38(28)46-40-30-13-6-5-12-26(30)20-21-35(40)44-43(46)27-22-33-39-34(23-27)42(48)32-15-8-10-19-37(32)45(39)36-18-9-7-14-31(36)41(33)47;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-22,24-25H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyNUWNSCBQFKCEMS-ICMJTWPQSA-N
MW986.20 g/mol
LogP12.62
Rot. Bonds6

About CID 176865471

CID 176865471 (PubChem CID 176865471) has the molecular formula C55H42IrN4O2-2 and a molecular weight of 986.20 g/mol.

Molecular Properties

Compound NameCID 176865471
PubChem CID176865471
Molecular FormulaC55H42IrN4O2-2
Molecular Weight986.20 g/mol
Exact Mass986.31
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]c3c(=O)c4ccccc4n4c5ccccc5c(=O)c(c2)c34)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C43H32N3O2.C12H10N.Ir/c1-24(2)28-16-11-17-29(25(3)4)38(28)46-40-30-13-6-5-12-26(30)20-21-35(40)44-43(46)27-22-33-39-34(23-27)42(48)32-15-8-10-19-37(32)45(39)36-18-9-7-14-31(36)41(33)47;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-22,24-25H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyNUWNSCBQFKCEMS-ICMJTWPQSA-N
XLogP12.62
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.20
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176817408
CID 176817408
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]quinoline;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 164825166
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-phenyl-7-(trideuteriomethyl)-2H-carbazol-2-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657451
CID 176865524
CID 176865524
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
CID 171461561
CID 171461561
CID 176723910
CID 176723910
[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
CID 176814972
CID 176814972
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
iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene
CID 176796323
1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659255

Frequently Asked Questions

What is the IUPAC name of CID 176865471?
The IUPAC name of CID 176865471 (CID 176865471) is not available.
What is the SMILES notation for CID 176865471?
The canonical SMILES for CID 176865471 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]c3c(=O)c4ccccc4n4c5ccccc5c(=O)c(c2)c34)nc2ccc3ccccc3c21.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of CID 176865471?
The InChIKey is NUWNSCBQFKCEMS-ICMJTWPQSA-N. The full InChI is InChI=1S/C43H32N3O2.C12H10N.Ir/c1-24(2)28-16-11-17-29(25(3)4)38(28)46-40-30-13-6-5-12-26(30)20-21-35(40)44-43(46)27-22-33-39-34(23-27)42(48)32-15-8-10-19-37(32)45(39)36-18-9-7-14-31(36)41(33)47;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-22,24-25H,1-4H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.
What are the key properties of CID 176865471?
CID 176865471 has a molecular weight of 986.20 g/mol, XLogP of 12.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176865471 is sourced from PubChem (CID 176865471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).