iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane

C46H38IrN2O2Si-2 — CID 164802937

IUPACiridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane
SMILESCc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1cnc(-c2[c-]cccc2)cc1-c1c([Si](C)(C)C)c2c3ccccc3oc2c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C33H26NO2Si.C13H12N.Ir/c1-20-19-34-25(21-12-6-5-7-13-21)18-24(20)29-28-22-14-8-10-16-26(22)35-31(28)32-30(33(29)37(2,3)4)23-15-9-11-17-27(23)36-32;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-12,14-19H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyZUZMOBIHMSJFLS-UHFFFAOYSA-N
MW871.12 g/mol
LogP12.03
Rot. Bonds4

About iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane (PubChem CID 164802937) has the molecular formula C46H38IrN2O2Si-2 and a molecular weight of 871.12 g/mol. Its IUPAC name is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane.

Molecular Properties

Compound Nameiridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane
PubChem CID164802937
Molecular FormulaC46H38IrN2O2Si-2
Molecular Weight871.12 g/mol
Exact Mass871.23
IUPAC Nameiridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane
SMILESCc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1cnc(-c2[c-]cccc2)cc1-c1c([Si](C)(C)C)c2c3ccccc3oc2c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C33H26NO2Si.C13H12N.Ir/c1-20-19-34-25(21-12-6-5-7-13-21)18-24(20)29-28-22-14-8-10-16-26(22)35-31(28)32-30(33(29)37(2,3)4)23-15-9-11-17-27(23)36-32;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-12,14-19H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyZUZMOBIHMSJFLS-UHFFFAOYSA-N
XLogP12.03
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.12
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane with MolForge

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Related Compounds

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine
CID 164802718
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-2-phenylpyridine;iridium
CID 164802710
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine
CID 164802916
2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 164802720
iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trimethyl-(1-phenyl-[1]benzofuro[3,2-c]pyridin-4-yl)silane
CID 155619246
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
[2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
CID 155619309
2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine;iridium
CID 58183919
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
CID 164797600
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506670
4-(3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1,4(13),5,7,9,11,14,16,18(27),19,21,23,25-tridecaen-15-yl)-2-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 164802691

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane?
The IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane (CID 164802937) is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane.
What is the SMILES notation for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane?
The canonical SMILES for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane is Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1cnc(-c2[c-]cccc2)cc1-c1c([Si](C)(C)C)c2c3ccccc3oc2c2oc3ccccc3c12.[Ir].
What is the InChIKey of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane?
The InChIKey is ZUZMOBIHMSJFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26NO2Si.C13H12N.Ir/c1-20-19-34-25(21-12-6-5-7-13-21)18-24(20)29-28-22-14-8-10-16-26(22)35-31(28)32-30(33(29)37(2,3)4)23-15-9-11-17-27(23)36-32;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-12,14-19H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;.
What are the key properties of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane?
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane has a molecular weight of 871.12 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;trimethyl-[12-(5-methyl-2-phenyl-4-pyridinyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl]silane is sourced from PubChem (CID 164802937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).