CID 169040326

C44H36IrN2O-2 — CID 169040326

IUPAC—
SMILES[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)c2)CCC(C)(C)CC1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H28NO.C11H8N.Ir/c1-33(2)15-12-21(13-16-33)23-14-17-34-30(19-23)27-9-5-8-26-29-18-24-11-10-22-6-3-4-7-25(22)28(24)20-31(29)35-32(26)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-11,14,17-21H,12-13,15-16H2,1-2H3;1-6,8-9H;/q2*-1;/i21D;;
InChIKeyRSRIADVPIZKNCY-LZNRWZRQSA-N
MW802.01 g/mol
LogP11.98
Rot. Bonds3

About CID 169040326

CID 169040326 (PubChem CID 169040326) has the molecular formula C44H36IrN2O-2 and a molecular weight of 802.01 g/mol.

Molecular Properties

Compound NameCID 169040326
PubChem CID169040326
Molecular FormulaC44H36IrN2O-2
Molecular Weight802.01 g/mol
Exact Mass802.25
IUPAC Name—
SMILES[2H]C1(c2ccnc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)c2)CCC(C)(C)CC1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H28NO.C11H8N.Ir/c1-33(2)15-12-21(13-16-33)23-14-17-34-30(19-23)27-9-5-8-26-29-18-24-11-10-22-6-3-4-7-25(22)28(24)20-31(29)35-32(26)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-11,14,17-21H,12-13,15-16H2,1-2H3;1-6,8-9H;/q2*-1;/i21D;;
InChIKeyRSRIADVPIZKNCY-LZNRWZRQSA-N
XLogP11.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.01
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 169040331
CID 169040331
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162454509
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridine
CID 157396309
CID 172534888
CID 172534888
CID 176624417
CID 176624417
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454597
CID 176624334
CID 176624334
CID 172534973
CID 172534973
CID 176756670
CID 176756670
4-cyclopropyl-2-phenylpyridine;iridium;trimethyl-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)silane
CID 155608387
CID 176583782
CID 176583782
CID 177102473
CID 177102473

Frequently Asked Questions

What is the IUPAC name of CID 169040326?
The IUPAC name of CID 169040326 (CID 169040326) is not available.
What is the SMILES notation for CID 169040326?
The canonical SMILES for CID 169040326 is [2H]C1(c2ccnc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)c2)CCC(C)(C)CC1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 169040326?
The InChIKey is RSRIADVPIZKNCY-LZNRWZRQSA-N. The full InChI is InChI=1S/C33H28NO.C11H8N.Ir/c1-33(2)15-12-21(13-16-33)23-14-17-34-30(19-23)27-9-5-8-26-29-18-24-11-10-22-6-3-4-7-25(22)28(24)20-31(29)35-32(26)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-8,10-11,14,17-21H,12-13,15-16H2,1-2H3;1-6,8-9H;/q2*-1;/i21D;;.
What are the key properties of CID 169040326?
CID 169040326 has a molecular weight of 802.01 g/mol, XLogP of 11.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169040326 is sourced from PubChem (CID 169040326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).