CID 156655363

C30H21IrNO5P- — CID 156655363

IUPAC—
SMILESCC(=O)/C=C(/C)O.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir]
InChIInChI=1S/C25H13NO3P.C5H8O2.Ir/c27-30-21-9-3-1-7-18(21)28-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)30)29-19-8-2-4-10-22(19)30;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVBDNUFKVCILJCW-LWFKIUJUSA-N
MW698.69 g/mol
LogP6.07
Rot. Bonds1

About CID 156655363

CID 156655363 (PubChem CID 156655363) has the molecular formula C30H21IrNO5P- and a molecular weight of 698.69 g/mol.

Molecular Properties

Compound NameCID 156655363
PubChem CID156655363
Molecular FormulaC30H21IrNO5P-
Molecular Weight698.69 g/mol
Exact Mass699.08
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir]
InChIInChI=1S/C25H13NO3P.C5H8O2.Ir/c27-30-21-9-3-1-7-18(21)28-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)30)29-19-8-2-4-10-22(19)30;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVBDNUFKVCILJCW-LWFKIUJUSA-N
XLogP6.07
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.69
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 156655363?
The IUPAC name of CID 156655363 (CID 156655363) is not available.
What is the SMILES notation for CID 156655363?
The canonical SMILES for CID 156655363 is CC(=O)/C=C(/C)O.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir].
What is the InChIKey of CID 156655363?
The InChIKey is VBDNUFKVCILJCW-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H13NO3P.C5H8O2.Ir/c27-30-21-9-3-1-7-18(21)28-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)30)29-19-8-2-4-10-22(19)30;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 156655363?
CID 156655363 has a molecular weight of 698.69 g/mol, XLogP of 6.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655363 is sourced from PubChem (CID 156655363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).