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

C47H38IrN2O2-2 — CID 164802896

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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
SMILESCC(C)(C)c1cc[c-]c(-c2cc(-c3c4c(cc5oc6ccccc6c35)oc3ccccc34)ccn2)c1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir]
InChIInChI=1S/C33H24NO2.C14H14N.Ir/c1-33(2,3)22-10-8-9-20(17-22)25-18-21(15-16-34-25)30-31-23-11-4-6-13-26(23)35-28(31)19-29-32(30)24-12-5-7-14-27(24)36-29;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4-8,10-19H,1-3H3;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyFZAZFSCJPIQKAW-UHFFFAOYSA-N
MW855.05 g/mol
LogP12.78
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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium

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 (PubChem CID 164802896) has the molecular formula C47H38IrN2O2-2 and a molecular weight of 855.05 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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
PubChem CID164802896
Molecular FormulaC47H38IrN2O2-2
Molecular Weight855.05 g/mol
Exact Mass855.26
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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
SMILESCC(C)(C)c1cc[c-]c(-c2cc(-c3c4c(cc5oc6ccccc6c35)oc3ccccc34)ccn2)c1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir]
InChIInChI=1S/C33H24NO2.C14H14N.Ir/c1-33(2,3)22-10-8-9-20(17-22)25-18-21(15-16-34-25)30-31-23-11-4-6-13-26(23)35-28(31)19-29-32(30)24-12-5-7-14-27(24)36-29;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4-8,10-19H,1-3H3;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyFZAZFSCJPIQKAW-UHFFFAOYSA-N
XLogP12.78
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 512.78
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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium with MolForge

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Related Compounds

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;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
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-(8,18-dimethyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl)-2-phenylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 164802798
4-(2,6-dimethylphenyl)-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
CID 172506710
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
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
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-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506775
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
4-(5,19-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-2-yl)-2-phenylpyridine;iridium
CID 164802657
2-(3-tert-butylbenzene-6-id-1-yl)-4,5-dimethylpyridine;4-(2,4-dimethylphenyl)-5-methyl-2-phenylpyridine;platinum(2+)
CID 162771223

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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?
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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (CID 164802896) 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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.
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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?
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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is CC(C)(C)c1cc[c-]c(-c2cc(-c3c4c(cc5oc6ccccc6c35)oc3ccccc34)ccn2)c1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?
The InChIKey is FZAZFSCJPIQKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24NO2.C14H14N.Ir/c1-33(2,3)22-10-8-9-20(17-22)25-18-21(15-16-34-25)30-31-23-11-4-6-13-26(23)35-28(31)19-29-32(30)24-12-5-7-14-27(24)36-29;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h4-8,10-19H,1-3H3;4-6,8-9H,1-3H3;/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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?
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 has a molecular weight of 855.05 g/mol, XLogP of 12.78, 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-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 164802896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).