CID 176873924

C48H46IrN2OSi-2 — CID 176873924

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]cc(C3CCCCC3)c3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir]
InChIInChI=1S/C34H30NO.C14H16NSi.Ir/c1-21(2)24-16-17-35-31(19-24)28-15-14-27(22-8-4-3-5-9-22)33-30-18-25-13-12-23-10-6-7-11-26(23)29(25)20-32(30)36-34(28)33;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-7,10-14,16-22H,3-5,8-9H2,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i21D;;
InChIKeyCVDRQDLNNVEKHM-LZNRWZRQSA-N
MW888.22 g/mol
LogP13.02
Rot. Bonds5

About CID 176873924

CID 176873924 (PubChem CID 176873924) has the molecular formula C48H46IrN2OSi-2 and a molecular weight of 888.22 g/mol.

Molecular Properties

Compound NameCID 176873924
PubChem CID176873924
Molecular FormulaC48H46IrN2OSi-2
Molecular Weight888.22 g/mol
Exact Mass888.31
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]cc(C3CCCCC3)c3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir]
InChIInChI=1S/C34H30NO.C14H16NSi.Ir/c1-21(2)24-16-17-35-31(19-24)28-15-14-27(22-8-4-3-5-9-22)33-30-18-25-13-12-23-10-6-7-11-26(23)29(25)20-32(30)36-34(28)33;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-7,10-14,16-22H,3-5,8-9H2,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i21D;;
InChIKeyCVDRQDLNNVEKHM-LZNRWZRQSA-N
XLogP13.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.22
LogP ≤ 513.02
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 176873905
CID 176873905
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
4-(cyclohexylmethyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578804
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
4-(cyclopentylmethyl)-2-(1-fluoro-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712623
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

Frequently Asked Questions

What is the IUPAC name of CID 176873924?
The IUPAC name of CID 176873924 (CID 176873924) is not available.
What is the SMILES notation for CID 176873924?
The canonical SMILES for CID 176873924 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]cc(C3CCCCC3)c3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir].
What is the InChIKey of CID 176873924?
The InChIKey is CVDRQDLNNVEKHM-LZNRWZRQSA-N. The full InChI is InChI=1S/C34H30NO.C14H16NSi.Ir/c1-21(2)24-16-17-35-31(19-24)28-15-14-27(22-8-4-3-5-9-22)33-30-18-25-13-12-23-10-6-7-11-26(23)29(25)20-32(30)36-34(28)33;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-7,10-14,16-22H,3-5,8-9H2,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i21D;;.
What are the key properties of CID 176873924?
CID 176873924 has a molecular weight of 888.22 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176873924 is sourced from PubChem (CID 176873924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).