CID 164795810

C38H27IrN4 — CID 164795810

IUPAC—
SMILESCN1[CH-]N(c2[c-]cc3c4ccccc4n4c5ccccc5c2c34)c2ccccc21.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/C26H17N3.C12H10N.Ir/c1-27-16-28(23-13-7-6-12-22(23)27)24-15-14-18-17-8-2-4-10-20(17)29-21-11-5-3-9-19(21)25(24)26(18)29;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-14,16H,1H3;2-5,7-9H,1H3;/q-2;-1;+3
InChIKeyZXDPJDHWNILTMO-UHFFFAOYSA-N
MW731.88 g/mol
LogP9.20
Rot. Bonds2

About CID 164795810

CID 164795810 (PubChem CID 164795810) has the molecular formula C38H27IrN4 and a molecular weight of 731.88 g/mol.

Molecular Properties

Compound NameCID 164795810
PubChem CID164795810
Molecular FormulaC38H27IrN4
Molecular Weight731.88 g/mol
Exact Mass732.19
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cc3c4ccccc4n4c5ccccc5c2c34)c2ccccc21.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/C26H17N3.C12H10N.Ir/c1-27-16-28(23-13-7-6-12-22(23)27)24-15-14-18-17-8-2-4-10-20(17)29-21-11-5-3-9-19(21)25(24)26(18)29;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-14,16H,1H3;2-5,7-9H,1H3;/q-2;-1;+3
InChIKeyZXDPJDHWNILTMO-UHFFFAOYSA-N
XLogP9.20
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.88
LogP ≤ 59.20
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 164796091
CID 164796091
CID 164796105
CID 164796105
CID 164795970
CID 164795970
CID 164796203
CID 164796203
iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene
CID 176796323
CID 164803221
CID 164803221
CID 164803154
CID 164803154
CID 164795877
CID 164795877
CID 164795893
CID 164795893
CID 164796295
CID 164796295
CID 162074991
CID 162074991
18-(3H-dibenzofuran-3-id-4-yl)-19-methyl-1,17,19-triazahexacyclo[10.9.1.02,7.08,22.013,21.016,20]docosa-2,4,6,8(22),9,11,13(21),14,16(20),17-decaene;iridium;5-methyl-2-phenylpyridine
CID 176796444

Frequently Asked Questions

What is the IUPAC name of CID 164795810?
The IUPAC name of CID 164795810 (CID 164795810) is not available.
What is the SMILES notation for CID 164795810?
The canonical SMILES for CID 164795810 is CN1[CH-]N(c2[c-]cc3c4ccccc4n4c5ccccc5c2c34)c2ccccc21.Cc1ccc(-c2[c-]cccc2)nc1.[Ir+3].
What is the InChIKey of CID 164795810?
The InChIKey is ZXDPJDHWNILTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3.C12H10N.Ir/c1-27-16-28(23-13-7-6-12-22(23)27)24-15-14-18-17-8-2-4-10-20(17)29-21-11-5-3-9-19(21)25(24)26(18)29;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-14,16H,1H3;2-5,7-9H,1H3;/q-2;-1;+3.
What are the key properties of CID 164795810?
CID 164795810 has a molecular weight of 731.88 g/mol, XLogP of 9.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164795810 is sourced from PubChem (CID 164795810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).