CID 164803154

C41H25IrN3O-2 — CID 164803154

IUPAC—
SMILESCc1ccc(-c2[c-]cc3c(c2)c2cc4oc5ccccc5c4c4c5ccccc5n3c24)nc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H17N2O.C11H8N.Ir/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-16H,1H3;1-6,8-9H;/q2*-1;
InChIKeyADDNBGJPUOWLHU-UHFFFAOYSA-N
MW767.89 g/mol
LogP10.45
Rot. Bonds2

About CID 164803154

CID 164803154 (PubChem CID 164803154) has the molecular formula C41H25IrN3O-2 and a molecular weight of 767.89 g/mol.

Molecular Properties

Compound NameCID 164803154
PubChem CID164803154
Molecular FormulaC41H25IrN3O-2
Molecular Weight767.89 g/mol
Exact Mass768.16
IUPAC Name—
SMILESCc1ccc(-c2[c-]cc3c(c2)c2cc4oc5ccccc5c4c4c5ccccc5n3c24)nc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H17N2O.C11H8N.Ir/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-16H,1H3;1-6,8-9H;/q2*-1;
InChIKeyADDNBGJPUOWLHU-UHFFFAOYSA-N
XLogP10.45
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.89
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164803221
CID 164803221
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
CID 164803445
CID 164803445
CID 164803260
CID 164803260
CID 168771829
CID 168771829
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine;iridium
CID 58183919
4-[5-(trideuteriomethyl)-2-pyridinyl]-23-oxa-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 164803327
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506670
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
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
CID 168766330
CID 168766330

Frequently Asked Questions

What is the IUPAC name of CID 164803154?
The IUPAC name of CID 164803154 (CID 164803154) is not available.
What is the SMILES notation for CID 164803154?
The canonical SMILES for CID 164803154 is Cc1ccc(-c2[c-]cc3c(c2)c2cc4oc5ccccc5c4c4c5ccccc5n3c24)nc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164803154?
The InChIKey is ADDNBGJPUOWLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N2O.C11H8N.Ir/c1-17-10-12-23(31-16-17)18-11-13-25-21(14-18)22-15-27-28(20-7-3-5-9-26(20)33-27)29-19-6-2-4-8-24(19)32(25)30(22)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-16H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 164803154?
CID 164803154 has a molecular weight of 767.89 g/mol, XLogP of 10.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164803154 is sourced from PubChem (CID 164803154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).