CID 153446981

C28H18IrN4O-2 — CID 153446981

IUPAC—
SMILES[Ir].[c-]1cc2ccccc2c2c1-c1ncccc1OC2.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C16H10NO.C12H8N3.Ir/c1-2-5-12-11(4-1)7-8-13-14(12)10-18-15-6-3-9-17-16(13)15;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-7,9H,10H2;1-8H;/q2*-1;
InChIKeyDFUGHMWRCCTMRN-UHFFFAOYSA-N
MW618.70 g/mol
LogP5.85
Rot. Bonds1

About CID 153446981

CID 153446981 (PubChem CID 153446981) has the molecular formula C28H18IrN4O-2 and a molecular weight of 618.70 g/mol.

Molecular Properties

Compound NameCID 153446981
PubChem CID153446981
Molecular FormulaC28H18IrN4O-2
Molecular Weight618.70 g/mol
Exact Mass619.11
IUPAC Name—
SMILES[Ir].[c-]1cc2ccccc2c2c1-c1ncccc1OC2.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C16H10NO.C12H8N3.Ir/c1-2-5-12-11(4-1)7-8-13-14(12)10-18-15-6-3-9-17-16(13)15;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-7,9H,10H2;1-8H;/q2*-1;
InChIKeyDFUGHMWRCCTMRN-UHFFFAOYSA-N
XLogP5.85
TPSA62.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153446981?
The IUPAC name of CID 153446981 (CID 153446981) is not available.
What is the SMILES notation for CID 153446981?
The canonical SMILES for CID 153446981 is [Ir].[c-]1cc2ccccc2c2c1-c1ncccc1OC2.c1ccc(-c2nc3ccccc3[n-]2)nc1.
What is the InChIKey of CID 153446981?
The InChIKey is DFUGHMWRCCTMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10NO.C12H8N3.Ir/c1-2-5-12-11(4-1)7-8-13-14(12)10-18-15-6-3-9-17-16(13)15;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-7,9H,10H2;1-8H;/q2*-1;.
What are the key properties of CID 153446981?
CID 153446981 has a molecular weight of 618.70 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153446981 is sourced from PubChem (CID 153446981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).