CID 156655285

C28H24IrN2P- — CID 156655285

IUPAC—
SMILESCC1(C)c2[c-]c(-c3cnccn3)cc3c2P(c2ccccc21)c1ccccc1C3(C)C.[Ir]
InChIInChI=1S/C28H24N2P.Ir/c1-27(2)19-9-5-7-11-24(19)31-25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)31)23-17-29-13-14-30-23;/h5-15,17H,1-4H3;/q-1;
InChIKeyDANCQPJSJBAQQW-UHFFFAOYSA-N
MW611.71 g/mol
LogP4.98
Rot. Bonds1

About CID 156655285

CID 156655285 (PubChem CID 156655285) has the molecular formula C28H24IrN2P- and a molecular weight of 611.71 g/mol.

Molecular Properties

Compound NameCID 156655285
PubChem CID156655285
Molecular FormulaC28H24IrN2P-
Molecular Weight611.71 g/mol
Exact Mass612.13
IUPAC Name—
SMILESCC1(C)c2[c-]c(-c3cnccn3)cc3c2P(c2ccccc21)c1ccccc1C3(C)C.[Ir]
InChIInChI=1S/C28H24N2P.Ir/c1-27(2)19-9-5-7-11-24(19)31-25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)31)23-17-29-13-14-30-23;/h5-15,17H,1-4H3;/q-1;
InChIKeyDANCQPJSJBAQQW-UHFFFAOYSA-N
XLogP4.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.71
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156655285?
The IUPAC name of CID 156655285 (CID 156655285) is not available.
What is the SMILES notation for CID 156655285?
The canonical SMILES for CID 156655285 is CC1(C)c2[c-]c(-c3cnccn3)cc3c2P(c2ccccc21)c1ccccc1C3(C)C.[Ir].
What is the InChIKey of CID 156655285?
The InChIKey is DANCQPJSJBAQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2P.Ir/c1-27(2)19-9-5-7-11-24(19)31-25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)31)23-17-29-13-14-30-23;/h5-15,17H,1-4H3;/q-1;.
What are the key properties of CID 156655285?
CID 156655285 has a molecular weight of 611.71 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655285 is sourced from PubChem (CID 156655285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).