CID 140687839

C36H40IrN6-2 — CID 140687839

IUPAC—
SMILESCC(C)(C)c1nc[c-]c2c1ccn1c3cc4c(cc3nc21)C(C)(C)C(C)(C)C4(C)C.Cn1cnc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C27H32N3.C9H8N3.Ir/c1-24(2,3)22-16-11-13-30-21-15-19-18(25(4,5)27(8,9)26(19,6)7)14-20(21)29-23(30)17(16)10-12-28-22;1-12-7-10-9(11-12)8-5-3-2-4-6-8;/h11-15H,1-9H3;2-5,7H,1H3;/q2*-1;
InChIKeyFDRMAHOMRDKGLB-UHFFFAOYSA-N
MW748.98 g/mol
LogP8.01
Rot. Bonds1

About CID 140687839

CID 140687839 (PubChem CID 140687839) has the molecular formula C36H40IrN6-2 and a molecular weight of 748.98 g/mol.

Molecular Properties

Compound NameCID 140687839
PubChem CID140687839
Molecular FormulaC36H40IrN6-2
Molecular Weight748.98 g/mol
Exact Mass749.30
IUPAC Name—
SMILESCC(C)(C)c1nc[c-]c2c1ccn1c3cc4c(cc3nc21)C(C)(C)C(C)(C)C4(C)C.Cn1cnc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C27H32N3.C9H8N3.Ir/c1-24(2,3)22-16-11-13-30-21-15-19-18(25(4,5)27(8,9)26(19,6)7)14-20(21)29-23(30)17(16)10-12-28-22;1-12-7-10-9(11-12)8-5-3-2-4-6-8;/h11-15H,1-9H3;2-5,7H,1H3;/q2*-1;
InChIKeyFDRMAHOMRDKGLB-UHFFFAOYSA-N
XLogP8.01
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.98
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 140687779
CID 140687779
CID 140687843
CID 140687843
17-tert-butyl-5,5,8,8-tetramethyl-1,12,18-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,9,12,14(19),15,17,20-octaene
CID 70652142
1,5-dimethyl-3-phenyl-1,2,4-triazole;iridium
CID 140884032
iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole
CID 59308938
CID 149012346
CID 149012346
CID 161026691
CID 161026691
7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium
CID 140756565
CID 164805004
CID 164805004
3-(2,6-dimethylphenyl)-5,5,8,8-tetramethyl-2-phenyl-6,7-dihydrobenzo[f]benzimidazole;3-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-1,5,5,8,8-pentamethyl-6,7-dihydro-2H-benzo[f]benzimidazol-2-ide;iridium(3+)
CID 140789936
12-tert-butyl-6-methyl-10,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene
CID 70651807
CID 140687808
CID 140687808

Frequently Asked Questions

What is the IUPAC name of CID 140687839?
The IUPAC name of CID 140687839 (CID 140687839) is not available.
What is the SMILES notation for CID 140687839?
The canonical SMILES for CID 140687839 is CC(C)(C)c1nc[c-]c2c1ccn1c3cc4c(cc3nc21)C(C)(C)C(C)(C)C4(C)C.Cn1cnc(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of CID 140687839?
The InChIKey is FDRMAHOMRDKGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3.C9H8N3.Ir/c1-24(2,3)22-16-11-13-30-21-15-19-18(25(4,5)27(8,9)26(19,6)7)14-20(21)29-23(30)17(16)10-12-28-22;1-12-7-10-9(11-12)8-5-3-2-4-6-8;/h11-15H,1-9H3;2-5,7H,1H3;/q2*-1;.
What are the key properties of CID 140687839?
CID 140687839 has a molecular weight of 748.98 g/mol, XLogP of 8.01, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140687839 is sourced from PubChem (CID 140687839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).