CID 155622089

C37H39IrN14-5 — CID 155622089

IUPAC—
SMILESCC(C)n1[c-]c(-c2[c-][n+](C(C)C)nn2C)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21
InChIInChI=1S/C26H22N8.C11H17N6.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-8(2)16-6-10(12-13-16)11-7-17(9(3)4)14-15(11)5;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;8-9H,1-5H3;/q-4;-1;
InChIKeyAGTRFDGGPWKSHK-UHFFFAOYSA-N
MW872.03 g/mol
LogP5.23
Rot. Bonds10

About CID 155622089

CID 155622089 (PubChem CID 155622089) has the molecular formula C37H39IrN14-5 and a molecular weight of 872.03 g/mol.

Molecular Properties

Compound NameCID 155622089
PubChem CID155622089
Molecular FormulaC37H39IrN14-5
Molecular Weight872.03 g/mol
Exact Mass872.31
IUPAC Name—
SMILESCC(C)n1[c-]c(-c2[c-][n+](C(C)C)nn2C)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21
InChIInChI=1S/C26H22N8.C11H17N6.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-8(2)16-6-10(12-13-16)11-7-17(9(3)4)14-15(11)5;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;8-9H,1-5H3;/q-4;-1;
InChIKeyAGTRFDGGPWKSHK-UHFFFAOYSA-N
XLogP5.23
TPSA116.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.03
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155622089?
The IUPAC name of CID 155622089 (CID 155622089) is not available.
What is the SMILES notation for CID 155622089?
The canonical SMILES for CID 155622089 is CC(C)n1[c-]c(-c2[c-][n+](C(C)C)nn2C)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21.
What is the InChIKey of CID 155622089?
The InChIKey is AGTRFDGGPWKSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8.C11H17N6.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-8(2)16-6-10(12-13-16)11-7-17(9(3)4)14-15(11)5;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;8-9H,1-5H3;/q-4;-1;.
What are the key properties of CID 155622089?
CID 155622089 has a molecular weight of 872.03 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155622089 is sourced from PubChem (CID 155622089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).