CID 176624397

C58H50IrN4O2-2 — CID 176624397

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3c4ccc4c5ccccc5oc43)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C44H35N2O2.C14H15N2.Ir/c1-25(2)35-23-29(28-14-7-6-8-15-28)24-36(26(3)4)40(35)46-39-27(5)13-11-19-37(39)45-44(46)34-18-12-17-31-33-22-21-32-30-16-9-10-20-38(30)47-42(32)43(33)48-41(31)34;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h6-17,19-26H,1-5H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3;;
InChIKeyYZMMZZXXYHEIET-YLSPSJLGSA-N
MW1030.30 g/mol
LogP15.75
Rot. Bonds7

About CID 176624397

CID 176624397 (PubChem CID 176624397) has the molecular formula C58H50IrN4O2-2 and a molecular weight of 1030.30 g/mol.

Molecular Properties

Compound NameCID 176624397
PubChem CID176624397
Molecular FormulaC58H50IrN4O2-2
Molecular Weight1030.30 g/mol
Exact Mass1030.38
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3c4ccc4c5ccccc5oc43)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir]
InChIInChI=1S/C44H35N2O2.C14H15N2.Ir/c1-25(2)35-23-29(28-14-7-6-8-15-28)24-36(26(3)4)40(35)46-39-27(5)13-11-19-37(39)45-44(46)34-18-12-17-31-33-22-21-32-30-16-9-10-20-38(30)47-42(32)43(33)48-41(31)34;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h6-17,19-26H,1-5H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3;;
InChIKeyYZMMZZXXYHEIET-YLSPSJLGSA-N
XLogP15.75
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.30
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 176817504
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CID 176624428
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CID 176617896
CID 176617896
CID 176817184
CID 176817184
CID 176817338
CID 176817338
CID 176817375
CID 176817375
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339169
2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657889
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium
CID 176652018
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978

Frequently Asked Questions

What is the IUPAC name of CID 176624397?
The IUPAC name of CID 176624397 (CID 176624397) is not available.
What is the SMILES notation for CID 176624397?
The canonical SMILES for CID 176624397 is CC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc2nc(-c3[c-]ccc4c3oc3c4ccc4c5ccccc5oc43)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.[Ir].
What is the InChIKey of CID 176624397?
The InChIKey is YZMMZZXXYHEIET-YLSPSJLGSA-N. The full InChI is InChI=1S/C44H35N2O2.C14H15N2.Ir/c1-25(2)35-23-29(28-14-7-6-8-15-28)24-36(26(3)4)40(35)46-39-27(5)13-11-19-37(39)45-44(46)34-18-12-17-31-33-22-21-32-30-16-9-10-20-38(30)47-42(32)43(33)48-41(31)34;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h6-17,19-26H,1-5H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176624397?
CID 176624397 has a molecular weight of 1030.30 g/mol, XLogP of 15.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176624397 is sourced from PubChem (CID 176624397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).