CID 176823381

C59H50IrN4O-2 — CID 176823381

IUPAC—
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2nc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C44H34N3O.C15H16N.Ir/c1-26(2)35-24-31(28-13-6-5-7-14-28)25-36(27(3)4)41(35)47-39-20-11-10-19-38(39)45-43(47)34-18-12-17-33-37-23-30-22-21-29-15-8-9-16-32(29)40(30)46-44(37)48-42(33)34;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-17,19-27H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyQITHUNKFUMZING-UHFFFAOYSA-N
MW1023.29 g/mol
LogP15.85
Rot. Bonds6

About CID 176823381

CID 176823381 (PubChem CID 176823381) has the molecular formula C59H50IrN4O-2 and a molecular weight of 1023.29 g/mol.

Molecular Properties

Compound NameCID 176823381
PubChem CID176823381
Molecular FormulaC59H50IrN4O-2
Molecular Weight1023.29 g/mol
Exact Mass1023.36
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2nc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C44H34N3O.C15H16N.Ir/c1-26(2)35-24-31(28-13-6-5-7-14-28)25-36(27(3)4)41(35)47-39-20-11-10-19-38(39)45-43(47)34-18-12-17-33-37-23-30-22-21-29-15-8-9-16-32(29)40(30)46-44(37)48-42(33)34;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-17,19-27H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyQITHUNKFUMZING-UHFFFAOYSA-N
XLogP15.85
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.29
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 171461717
CID 171461717
CID 176823422
CID 176823422
CID 176823231
CID 176823231
5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium
CID 176645844
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658093
CID 177102476
CID 177102476
CID 171461561
CID 171461561
iridium;2-phenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156669944
5-tert-butyl-2-phenylpyridine;1-[4-[4-(1,1-dimethylsilinan-4-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 176802793
2-fluoro-8-[1-[4-phenyl-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 156671658
CID 172542951
CID 172542951
CID 171461698
CID 171461698

Frequently Asked Questions

What is the IUPAC name of CID 176823381?
The IUPAC name of CID 176823381 (CID 176823381) is not available.
What is the SMILES notation for CID 176823381?
The canonical SMILES for CID 176823381 is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2nc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir].
What is the InChIKey of CID 176823381?
The InChIKey is QITHUNKFUMZING-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N3O.C15H16N.Ir/c1-26(2)35-24-31(28-13-6-5-7-14-28)25-36(27(3)4)41(35)47-39-20-11-10-19-38(39)45-43(47)34-18-12-17-33-37-23-30-22-21-29-15-8-9-16-32(29)40(30)46-44(37)48-42(33)34;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-17,19-27H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 176823381?
CID 176823381 has a molecular weight of 1023.29 g/mol, XLogP of 15.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823381 is sourced from PubChem (CID 176823381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).