CID 156655594

C30H21IrNO4PS- — CID 156655594

IUPAC—
SMILESCC(=O)/C=C(/C)O.S=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir]
InChIInChI=1S/C25H13NO2PS.C5H8O2.Ir/c30-29-21-9-3-1-7-18(21)27-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)29)28-19-8-2-4-10-22(19)29;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDLIOWYDIXNKMFK-LWFKIUJUSA-N
MW714.76 g/mol
LogP6.19
Rot. Bonds1

About CID 156655594

CID 156655594 (PubChem CID 156655594) has the molecular formula C30H21IrNO4PS- and a molecular weight of 714.76 g/mol.

Molecular Properties

Compound NameCID 156655594
PubChem CID156655594
Molecular FormulaC30H21IrNO4PS-
Molecular Weight714.76 g/mol
Exact Mass715.06
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.S=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir]
InChIInChI=1S/C25H13NO2PS.C5H8O2.Ir/c30-29-21-9-3-1-7-18(21)27-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)29)28-19-8-2-4-10-22(19)29;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDLIOWYDIXNKMFK-LWFKIUJUSA-N
XLogP6.19
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 56.19
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 156655594?
The IUPAC name of CID 156655594 (CID 156655594) is not available.
What is the SMILES notation for CID 156655594?
The canonical SMILES for CID 156655594 is CC(=O)/C=C(/C)O.S=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir].
What is the InChIKey of CID 156655594?
The InChIKey is DLIOWYDIXNKMFK-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H13NO2PS.C5H8O2.Ir/c30-29-21-9-3-1-7-18(21)27-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)29)28-19-8-2-4-10-22(19)29;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 156655594?
CID 156655594 has a molecular weight of 714.76 g/mol, XLogP of 6.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655594 is sourced from PubChem (CID 156655594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).