CID 176873905

C45H42IrN2OSi-2 — CID 176873905

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]cc(C([2H])(C)C)c3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir]
InChIInChI=1S/C31H26NO.C14H16NSi.Ir/c1-18(2)21-13-14-32-28(16-21)25-12-11-23(19(3)4)30-27-15-22-10-9-20-7-5-6-8-24(20)26(22)17-29(27)33-31(25)30;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-19H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i18D,19D;;
InChIKeyYPUYYRIBMVUGNR-HRLVLXFZSA-N
MW849.16 g/mol
LogP12.09
Rot. Bonds5

About CID 176873905

CID 176873905 (PubChem CID 176873905) has the molecular formula C45H42IrN2OSi-2 and a molecular weight of 849.16 g/mol.

Molecular Properties

Compound NameCID 176873905
PubChem CID176873905
Molecular FormulaC45H42IrN2OSi-2
Molecular Weight849.16 g/mol
Exact Mass849.28
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]cc(C([2H])(C)C)c3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir]
InChIInChI=1S/C31H26NO.C14H16NSi.Ir/c1-18(2)21-13-14-32-28(16-21)25-12-11-23(19(3)4)30-27-15-22-10-9-20-7-5-6-8-24(20)26(22)17-29(27)33-31(25)30;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-19H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i18D,19D;;
InChIKeyYPUYYRIBMVUGNR-HRLVLXFZSA-N
XLogP12.09
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.16
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 176873924
CID 176873924
4-(2-deuteriopropan-2-yl)-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712742
CID 176873974
CID 176873974
CID 176873897
CID 176873897
CID 165170877
CID 165170877
CID 176873909
CID 176873909
4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575190
CID 176873939
CID 176873939
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712500
CID 169291860
CID 169291860
CID 165171404
CID 165171404
4-(2-deuteriopropan-2-yl)-2-(8-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578701

Frequently Asked Questions

What is the IUPAC name of CID 176873905?
The IUPAC name of CID 176873905 (CID 176873905) is not available.
What is the SMILES notation for CID 176873905?
The canonical SMILES for CID 176873905 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]cc(C([2H])(C)C)c3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir].
What is the InChIKey of CID 176873905?
The InChIKey is YPUYYRIBMVUGNR-HRLVLXFZSA-N. The full InChI is InChI=1S/C31H26NO.C14H16NSi.Ir/c1-18(2)21-13-14-32-28(16-21)25-12-11-23(19(3)4)30-27-15-22-10-9-20-7-5-6-8-24(20)26(22)17-29(27)33-31(25)30;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-11,13-19H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i18D,19D;;.
What are the key properties of CID 176873905?
CID 176873905 has a molecular weight of 849.16 g/mol, XLogP of 12.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176873905 is sourced from PubChem (CID 176873905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).