CID 58471932

C49H43IrN4O — CID 58471932

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2cccc3c2N([CH-]N3c2ccccc2)c2[c-]cc3c(oc4ccccc43)c21.[Ir+3]
InChIInChI=1S/C28H20N2O.C21H23N2.Ir/c1-28(2)21-12-8-13-23-26(21)30(17-29(23)18-9-4-3-5-10-18)22-16-15-20-19-11-6-7-14-24(19)31-27(20)25(22)28;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3-15,17H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyRTDWHUQEKIAONU-UHFFFAOYSA-N
MW896.13 g/mol
LogP13.02
Rot. Bonds5

About CID 58471932

CID 58471932 (PubChem CID 58471932) has the molecular formula C49H43IrN4O and a molecular weight of 896.13 g/mol.

Molecular Properties

Compound NameCID 58471932
PubChem CID58471932
Molecular FormulaC49H43IrN4O
Molecular Weight896.13 g/mol
Exact Mass896.31
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2cccc3c2N([CH-]N3c2ccccc2)c2[c-]cc3c(oc4ccccc43)c21.[Ir+3]
InChIInChI=1S/C28H20N2O.C21H23N2.Ir/c1-28(2)21-12-8-13-23-26(21)30(17-29(23)18-9-4-3-5-10-18)22-16-15-20-19-11-6-7-14-24(19)31-27(20)25(22)28;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3-15,17H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyRTDWHUQEKIAONU-UHFFFAOYSA-N
XLogP13.02
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.13
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 58471932 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58471932?
The IUPAC name of CID 58471932 (CID 58471932) is not available.
What is the SMILES notation for CID 58471932?
The canonical SMILES for CID 58471932 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2cccc3c2N([CH-]N3c2ccccc2)c2[c-]cc3c(oc4ccccc43)c21.[Ir+3].
What is the InChIKey of CID 58471932?
The InChIKey is RTDWHUQEKIAONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O.C21H23N2.Ir/c1-28(2)21-12-8-13-23-26(21)30(17-29(23)18-9-4-3-5-10-18)22-16-15-20-19-11-6-7-14-24(19)31-27(20)25(22)28;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3-15,17H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3.
What are the key properties of CID 58471932?
CID 58471932 has a molecular weight of 896.13 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58471932 is sourced from PubChem (CID 58471932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).