CID 149012346

C26H29IrN2- — CID 149012346

IUPAC—
SMILESCC(C)(C)c1cc2ccc[c-]c2c2nc3cc4c(cc3n12)C(C)(C)CC4(C)C.[Ir]
InChIInChI=1S/C26H29N2.Ir/c1-24(2,3)22-12-16-10-8-9-11-17(16)23-27-20-13-18-19(14-21(20)28(22)23)26(6,7)15-25(18,4)5;/h8-10,12-14H,15H2,1-7H3;/q-1;
InChIKeyAKTLXBUNELLOKI-UHFFFAOYSA-N
MW561.75 g/mol
LogP6.69
Rot. Bonds

About CID 149012346

CID 149012346 (PubChem CID 149012346) has the molecular formula C26H29IrN2- and a molecular weight of 561.75 g/mol.

Molecular Properties

Compound NameCID 149012346
PubChem CID149012346
Molecular FormulaC26H29IrN2-
Molecular Weight561.75 g/mol
Exact Mass562.20
IUPAC Name—
SMILESCC(C)(C)c1cc2ccc[c-]c2c2nc3cc4c(cc3n12)C(C)(C)CC4(C)C.[Ir]
InChIInChI=1S/C26H29N2.Ir/c1-24(2,3)22-12-16-10-8-9-11-17(16)23-27-20-13-18-19(14-21(20)28(22)23)26(6,7)15-25(18,4)5;/h8-10,12-14H,15H2,1-7H3;/q-1;
InChIKeyAKTLXBUNELLOKI-UHFFFAOYSA-N
XLogP6.69
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
CID 140604455
20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]-5-[2-[4-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene
CID 166806204
3,6-ditert-butyl-1H-benzimidazolo[2,1-a][2,7]naphthyridin-1-ide;iridium
CID 140687846
6-tert-butyl-1H-benzimidazolo[2,1-a]isoquinolin-1-ide;9-tert-butyl-1H-benzimidazolo[2,1-a]isoquinolin-1-ide;6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;3-tert-butyl-9,10-dimethyl-1H-benzimidazolo[2,1-f][1,6]naphthyridin-1-ide;3,6-ditert-butyl-1H-benzimidazolo[2,1-f][1,6]naphthyridin-1-ide;pentakis(iridium)
CID 159757292
20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene;ethane;ethene;pentane;6-phenyl-N-(6-phenyl-2-pyridinyl)-N-(2,4,6-trimethylphenyl)pyridin-2-amine;platinum(2+)
CID 178110379
CID 140687825
CID 140687825
6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene
CID 118372398
20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene
CID 123641624
CID 140687843
CID 140687843
CID 161026691
CID 161026691

Frequently Asked Questions

What is the IUPAC name of CID 149012346?
The IUPAC name of CID 149012346 (CID 149012346) is not available.
What is the SMILES notation for CID 149012346?
The canonical SMILES for CID 149012346 is CC(C)(C)c1cc2ccc[c-]c2c2nc3cc4c(cc3n12)C(C)(C)CC4(C)C.[Ir].
What is the InChIKey of CID 149012346?
The InChIKey is AKTLXBUNELLOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2.Ir/c1-24(2,3)22-12-16-10-8-9-11-17(16)23-27-20-13-18-19(14-21(20)28(22)23)26(6,7)15-25(18,4)5;/h8-10,12-14H,15H2,1-7H3;/q-1;.
What are the key properties of CID 149012346?
CID 149012346 has a molecular weight of 561.75 g/mol, XLogP of 6.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149012346 is sourced from PubChem (CID 149012346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).