CID 153483382

C26H17IrN6 — CID 153483382

IUPAC—
SMILES[Ir+3].[c-]1c2ccccc2n2c1c1ncccc1c1ncncc12.[c-]1ccccc1N1C=CN[CH-]1
InChIInChI=1S/C17H9N4.C9H8N2.Ir/c1-2-6-13-11(4-1)8-14-16-12(5-3-7-19-16)17-15(21(13)14)9-18-10-20-17;1-2-4-9(5-3-1)11-7-6-10-8-11;/h1-7,9-10H;1-4,6-8,10H;/q-1;-2;+3
InChIKeySAUSBEINMGNPJT-UHFFFAOYSA-N
MW605.68 g/mol
LogP4.87
Rot. Bonds1

About CID 153483382

CID 153483382 (PubChem CID 153483382) has the molecular formula C26H17IrN6 and a molecular weight of 605.68 g/mol.

Molecular Properties

Compound NameCID 153483382
PubChem CID153483382
Molecular FormulaC26H17IrN6
Molecular Weight605.68 g/mol
Exact Mass606.11
IUPAC Name—
SMILES[Ir+3].[c-]1c2ccccc2n2c1c1ncccc1c1ncncc12.[c-]1ccccc1N1C=CN[CH-]1
InChIInChI=1S/C17H9N4.C9H8N2.Ir/c1-2-6-13-11(4-1)8-14-16-12(5-3-7-19-16)17-15(21(13)14)9-18-10-20-17;1-2-4-9(5-3-1)11-7-6-10-8-11;/h1-7,9-10H;1-4,6-8,10H;/q-1;-2;+3
InChIKeySAUSBEINMGNPJT-UHFFFAOYSA-N
XLogP4.87
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.68
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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8-methyl-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;8-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 159987095

Frequently Asked Questions

What is the IUPAC name of CID 153483382?
The IUPAC name of CID 153483382 (CID 153483382) is not available.
What is the SMILES notation for CID 153483382?
The canonical SMILES for CID 153483382 is [Ir+3].[c-]1c2ccccc2n2c1c1ncccc1c1ncncc12.[c-]1ccccc1N1C=CN[CH-]1.
What is the InChIKey of CID 153483382?
The InChIKey is SAUSBEINMGNPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N4.C9H8N2.Ir/c1-2-6-13-11(4-1)8-14-16-12(5-3-7-19-16)17-15(21(13)14)9-18-10-20-17;1-2-4-9(5-3-1)11-7-6-10-8-11;/h1-7,9-10H;1-4,6-8,10H;/q-1;-2;+3.
What are the key properties of CID 153483382?
CID 153483382 has a molecular weight of 605.68 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153483382 is sourced from PubChem (CID 153483382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).