CID 172534973

C47H37IrN3O-2 — CID 172534973

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H29N2O.C11H8N.Ir/c1-21(2)26-11-7-12-27(22(3)4)35(26)25-18-33(38-37-20-25)30-14-8-13-29-32-17-24-16-15-23-9-5-6-10-28(23)31(24)19-34(32)39-36(29)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-22H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyKXZZTXLSJPQXSL-UHFFFAOYSA-N
MW852.05 g/mol
LogP12.61
Rot. Bonds5

About CID 172534973

CID 172534973 (PubChem CID 172534973) has the molecular formula C47H37IrN3O-2 and a molecular weight of 852.05 g/mol.

Molecular Properties

Compound NameCID 172534973
PubChem CID172534973
Molecular FormulaC47H37IrN3O-2
Molecular Weight852.05 g/mol
Exact Mass852.26
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H29N2O.C11H8N.Ir/c1-21(2)26-11-7-12-27(22(3)4)35(26)25-18-33(38-37-20-25)30-14-8-13-29-32-17-24-16-15-23-9-5-6-10-28(23)31(24)19-34(32)39-36(29)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-22H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyKXZZTXLSJPQXSL-UHFFFAOYSA-N
XLogP12.61
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.05
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine
CID 172534963
CID 169040326
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CID 176817375
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CID 176817338

Frequently Asked Questions

What is the IUPAC name of CID 172534973?
The IUPAC name of CID 172534973 (CID 172534973) is not available.
What is the SMILES notation for CID 172534973?
The canonical SMILES for CID 172534973 is CC(C)c1cccc(C(C)C)c1-c1cnnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 172534973?
The InChIKey is KXZZTXLSJPQXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N2O.C11H8N.Ir/c1-21(2)26-11-7-12-27(22(3)4)35(26)25-18-33(38-37-20-25)30-14-8-13-29-32-17-24-16-15-23-9-5-6-10-28(23)31(24)19-34(32)39-36(29)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-13,15-22H,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 172534973?
CID 172534973 has a molecular weight of 852.05 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172534973 is sourced from PubChem (CID 172534973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).