2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine

C45H34IrN2O2-2 — CID 164802797

IUPAC2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCC(C)(C)c1cc[c-]c(-c2cc(-c3c4oc5ccccc5c4cc4c3oc3ccccc34)ccn2)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C33H24NO2.C12H10N.Ir/c1-33(2,3)22-10-8-9-20(17-22)27-18-21(15-16-34-27)30-31-25(23-11-4-6-13-28(23)35-31)19-26-24-12-5-7-14-29(24)36-32(26)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-8,10-19H,1-3H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyLXHGEVWXLUVQFK-UHFFFAOYSA-N
MW827.00 g/mol
LogP12.17
Rot. Bonds3

About 2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine

2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 164802797) has the molecular formula C45H34IrN2O2-2 and a molecular weight of 827.00 g/mol. Its IUPAC name is 2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID164802797
Molecular FormulaC45H34IrN2O2-2
Molecular Weight827.00 g/mol
Exact Mass827.23
IUPAC Name2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCC(C)(C)c1cc[c-]c(-c2cc(-c3c4oc5ccccc5c4cc4c3oc3ccccc34)ccn2)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C33H24NO2.C12H10N.Ir/c1-33(2,3)22-10-8-9-20(17-22)27-18-21(15-16-34-27)30-31-25(23-11-4-6-13-28(23)35-31)19-26-24-12-5-7-14-29(24)36-32(26)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-8,10-19H,1-3H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyLXHGEVWXLUVQFK-UHFFFAOYSA-N
XLogP12.17
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.00
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine 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-(12-cyclopentyl-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)-2-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 164802848
2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 164802896
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
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
4-(8,16-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-phenylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 164802847
tris(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158275223
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
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
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162708497

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine (CID 164802797) is 2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine is CC(C)(C)c1cc[c-]c(-c2cc(-c3c4oc5ccccc5c4cc4c3oc3ccccc34)ccn2)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is LXHGEVWXLUVQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24NO2.C12H10N.Ir/c1-33(2,3)22-10-8-9-20(17-22)27-18-21(15-16-34-27)30-31-25(23-11-4-6-13-28(23)35-31)19-26-24-12-5-7-14-29(24)36-32(26)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-8,10-19H,1-3H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 827.00 g/mol, XLogP of 12.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 164802797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).