CID 156655619

C30H21IrNO4P- — CID 156655619

IUPAC—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1P3c1ccccc1O2
InChIInChI=1S/C25H13NO2P.C5H8O2.Ir/c1-3-9-21-18(7-1)27-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24-25(20)29(21)22-10-4-2-8-19(22)28-24;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySMWZZLWQPGLYRP-LWFKIUJUSA-N
MW682.69 g/mol
LogP6.19
Rot. Bonds1

About CID 156655619

CID 156655619 (PubChem CID 156655619) has the molecular formula C30H21IrNO4P- and a molecular weight of 682.69 g/mol.

Molecular Properties

Compound NameCID 156655619
PubChem CID156655619
Molecular FormulaC30H21IrNO4P-
Molecular Weight682.69 g/mol
Exact Mass683.08
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1P3c1ccccc1O2
InChIInChI=1S/C25H13NO2P.C5H8O2.Ir/c1-3-9-21-18(7-1)27-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24-25(20)29(21)22-10-4-2-8-19(22)28-24;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySMWZZLWQPGLYRP-LWFKIUJUSA-N
XLogP6.19
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.69
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 156655619?
The IUPAC name of CID 156655619 (CID 156655619) is not available.
What is the SMILES notation for CID 156655619?
The canonical SMILES for CID 156655619 is CC(=O)/C=C(/C)O.[Ir].[c-]1c2c3c(c4ccc5cccnc5c14)Oc1ccccc1P3c1ccccc1O2.
What is the InChIKey of CID 156655619?
The InChIKey is SMWZZLWQPGLYRP-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H13NO2P.C5H8O2.Ir/c1-3-9-21-18(7-1)27-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24-25(20)29(21)22-10-4-2-8-19(22)28-24;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655619?
CID 156655619 has a molecular weight of 682.69 g/mol, XLogP of 6.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655619 is sourced from PubChem (CID 156655619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).