CID 156655541

C28H24IrN2OP- — CID 156655541

IUPAC—
SMILESCC1(C)c2[c-]c(-c3cnccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Ir]
InChIInChI=1S/C28H24N2OP.Ir/c1-27(2)19-9-5-7-11-24(19)32(31)25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)32)23-17-29-13-14-30-23;/h5-15,17H,1-4H3;/q-1;
InChIKeyMRCKAWXXOGODHX-UHFFFAOYSA-N
MW627.70 g/mol
LogP4.86
Rot. Bonds1

About CID 156655541

CID 156655541 (PubChem CID 156655541) has the molecular formula C28H24IrN2OP- and a molecular weight of 627.70 g/mol.

Molecular Properties

Compound NameCID 156655541
PubChem CID156655541
Molecular FormulaC28H24IrN2OP-
Molecular Weight627.70 g/mol
Exact Mass628.13
IUPAC Name—
SMILESCC1(C)c2[c-]c(-c3cnccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Ir]
InChIInChI=1S/C28H24N2OP.Ir/c1-27(2)19-9-5-7-11-24(19)32(31)25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)32)23-17-29-13-14-30-23;/h5-15,17H,1-4H3;/q-1;
InChIKeyMRCKAWXXOGODHX-UHFFFAOYSA-N
XLogP4.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.70
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 156655541?
The IUPAC name of CID 156655541 (CID 156655541) is not available.
What is the SMILES notation for CID 156655541?
The canonical SMILES for CID 156655541 is CC1(C)c2[c-]c(-c3cnccn3)cc3c2P(=O)(c2ccccc21)c1ccccc1C3(C)C.[Ir].
What is the InChIKey of CID 156655541?
The InChIKey is MRCKAWXXOGODHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2OP.Ir/c1-27(2)19-9-5-7-11-24(19)32(31)25-12-8-6-10-20(25)28(3,4)22-16-18(15-21(27)26(22)32)23-17-29-13-14-30-23;/h5-15,17H,1-4H3;/q-1;.
What are the key properties of CID 156655541?
CID 156655541 has a molecular weight of 627.70 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655541 is sourced from PubChem (CID 156655541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).