iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C41H27IrN3O-2 — CID 164802669

IUPACiridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)cc1-c1ccccn1
InChIInChI=1S/C29H17N2O.C12H10N.Ir/c1-3-13-24-21(10-1)28-25(15-16-27-29(28)22-11-2-4-14-26(22)32-27)31(24)20-9-7-8-19(18-20)23-12-5-6-17-30-23;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-7,9-18H;2-5,7-9H,1H3;/q2*-1;
InChIKeyYMXNKZQJEMUAIS-UHFFFAOYSA-N
MW769.90 g/mol
LogP10.40
Rot. Bonds3

About iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 164802669) has the molecular formula C41H27IrN3O-2 and a molecular weight of 769.90 g/mol. Its IUPAC name is iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Nameiridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID164802669
Molecular FormulaC41H27IrN3O-2
Molecular Weight769.90 g/mol
Exact Mass770.18
IUPAC Nameiridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)cc1-c1ccccn1
InChIInChI=1S/C29H17N2O.C12H10N.Ir/c1-3-13-24-21(10-1)28-25(15-16-27-29(28)22-11-2-4-14-26(22)32-27)31(24)20-9-7-8-19(18-20)23-12-5-6-17-30-23;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-7,9-18H;2-5,7-9H,1H3;/q2*-1;
InChIKeyYMXNKZQJEMUAIS-UHFFFAOYSA-N
XLogP10.40
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.90
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 164803154
CID 164803154
iridium;2-phenylpyridine;9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole
CID 21042137
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
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
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
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172506804
iridium;2-phenylpyridine;9-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]carbazole
CID 153423489
CID 168766330
CID 168766330
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282
CID 166044021
CID 166044021
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 164802669) is iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)cc1-c1ccccn1.
What is the InChIKey of iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is YMXNKZQJEMUAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N2O.C12H10N.Ir/c1-3-13-24-21(10-1)28-25(15-16-27-29(28)22-11-2-4-14-26(22)32-27)31(24)20-9-7-8-19(18-20)23-12-5-6-17-30-23;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-7,9-18H;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 769.90 g/mol, XLogP of 10.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-phenylpyridine;14-(3-pyridin-2-ylbenzene-4-id-1-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 164802669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).