CID 176651972

C50H55IrN5OSi2-2 — CID 176651972

IUPAC—
SMILESC[Si](C)(C)c1cc(-c2[c-]cnc([Si](C)(C)C)n2)ncn1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CC(C)(C)CC(C)(C)C1.[Ir]
InChIInChI=1S/C36H34NO.C14H21N4Si2.Ir/c1-22-20-37-32(16-29(22)25-18-35(2,3)21-36(4,5)19-25)28-12-8-11-27-31-15-24-14-13-23-9-6-7-10-26(23)30(24)17-33(31)38-34(27)28;1-19(2,3)13-9-12(16-10-17-13)11-7-8-15-14(18-11)20(4,5)6;/h6-11,13-17,20,25H,18-19,21H2,1-5H3;8-10H,1-6H3;/q2*-1;/i1D3,25D;;
InChIKeyFXBUTQBCHUIVEL-AQEKSGMYSA-N
MW994.44 g/mol
LogP12.20
Rot. Bonds6

About CID 176651972

CID 176651972 (PubChem CID 176651972) has the molecular formula C50H55IrN5OSi2-2 and a molecular weight of 994.44 g/mol.

Molecular Properties

Compound NameCID 176651972
PubChem CID176651972
Molecular FormulaC50H55IrN5OSi2-2
Molecular Weight994.44 g/mol
Exact Mass994.38
IUPAC Name—
SMILESC[Si](C)(C)c1cc(-c2[c-]cnc([Si](C)(C)C)n2)ncn1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CC(C)(C)CC(C)(C)C1.[Ir]
InChIInChI=1S/C36H34NO.C14H21N4Si2.Ir/c1-22-20-37-32(16-29(22)25-18-35(2,3)21-36(4,5)19-25)28-12-8-11-27-31-15-24-14-13-23-9-6-7-10-26(23)30(24)17-33(31)38-34(27)28;1-19(2,3)13-9-12(16-10-17-13)11-7-8-15-14(18-11)20(4,5)6;/h6-11,13-17,20,25H,18-19,21H2,1-5H3;8-10H,1-6H3;/q2*-1;/i1D3,25D;;
InChIKeyFXBUTQBCHUIVEL-AQEKSGMYSA-N
XLogP12.20
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.44
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 176624417
CID 176624417
4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454640
CID 176624334
CID 176624334
CID 176583782
CID 176583782
4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium
CID 162454512
CID 176624387
CID 176624387
CID 158865459
CID 158865459
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-5-(trideuteriomethyl)pyridine
CID 176583641
CID 169040326
CID 169040326
CID 162708613
CID 162708613
CID 176756670
CID 176756670
CID 177102473
CID 177102473

Frequently Asked Questions

What is the IUPAC name of CID 176651972?
The IUPAC name of CID 176651972 (CID 176651972) is not available.
What is the SMILES notation for CID 176651972?
The canonical SMILES for CID 176651972 is C[Si](C)(C)c1cc(-c2[c-]cnc([Si](C)(C)C)n2)ncn1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C1([2H])CC(C)(C)CC(C)(C)C1.[Ir].
What is the InChIKey of CID 176651972?
The InChIKey is FXBUTQBCHUIVEL-AQEKSGMYSA-N. The full InChI is InChI=1S/C36H34NO.C14H21N4Si2.Ir/c1-22-20-37-32(16-29(22)25-18-35(2,3)21-36(4,5)19-25)28-12-8-11-27-31-15-24-14-13-23-9-6-7-10-26(23)30(24)17-33(31)38-34(27)28;1-19(2,3)13-9-12(16-10-17-13)11-7-8-15-14(18-11)20(4,5)6;/h6-11,13-17,20,25H,18-19,21H2,1-5H3;8-10H,1-6H3;/q2*-1;/i1D3,25D;;.
What are the key properties of CID 176651972?
CID 176651972 has a molecular weight of 994.44 g/mol, XLogP of 12.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176651972 is sourced from PubChem (CID 176651972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).