CID 58163039

C36H31IrN3-2 — CID 58163039

IUPAC—
SMILESCc1ccc2c(c1)c1c([c-]cc3ccccc31)c1nc(CC(C)(C)C)cn21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H23N2.C11H8N.Ir/c1-16-9-12-22-21(13-16)23-19-8-6-5-7-17(19)10-11-20(23)24-26-18(15-27(22)24)14-25(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-10,12-13,15H,14H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyFWSROYDRRHUMPU-UHFFFAOYSA-N
MW697.88 g/mol
LogP9.04
Rot. Bonds2

About CID 58163039

CID 58163039 (PubChem CID 58163039) has the molecular formula C36H31IrN3-2 and a molecular weight of 697.88 g/mol.

Molecular Properties

Compound NameCID 58163039
PubChem CID58163039
Molecular FormulaC36H31IrN3-2
Molecular Weight697.88 g/mol
Exact Mass698.22
IUPAC Name—
SMILESCc1ccc2c(c1)c1c([c-]cc3ccccc31)c1nc(CC(C)(C)C)cn21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H23N2.C11H8N.Ir/c1-16-9-12-22-21(13-16)23-19-8-6-5-7-17(19)10-11-20(23)24-26-18(15-27(22)24)14-25(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-10,12-13,15H,14H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyFWSROYDRRHUMPU-UHFFFAOYSA-N
XLogP9.04
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.88
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of CID 58163039?
The IUPAC name of CID 58163039 (CID 58163039) is not available.
What is the SMILES notation for CID 58163039?
The canonical SMILES for CID 58163039 is Cc1ccc2c(c1)c1c([c-]cc3ccccc31)c1nc(CC(C)(C)C)cn21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 58163039?
The InChIKey is FWSROYDRRHUMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N2.C11H8N.Ir/c1-16-9-12-22-21(13-16)23-19-8-6-5-7-17(19)10-11-20(23)24-26-18(15-27(22)24)14-25(2,3)4;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-10,12-13,15H,14H2,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 58163039?
CID 58163039 has a molecular weight of 697.88 g/mol, XLogP of 9.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58163039 is sourced from PubChem (CID 58163039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).