CID 156655276

C31H32BIrN2O2Si2- — CID 156655276

IUPAC—
SMILESCC(=O)/C=C(/C)O.C[Si]1(C)c2[c-]c(-c3cnccn3)cc3c2B(c2ccccc21)c1ccccc1[Si]3(C)C.[Ir]
InChIInChI=1S/C26H24BN2Si2.C5H8O2.Ir/c1-30(2)22-11-7-5-9-19(22)27-20-10-6-8-12-23(20)31(3,4)25-16-18(15-24(30)26(25)27)21-17-28-13-14-29-21;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyKTBCMUJMJNBDQR-LWFKIUJUSA-N
MW723.81 g/mol
LogP1.77
Rot. Bonds2

About CID 156655276

CID 156655276 (PubChem CID 156655276) has the molecular formula C31H32BIrN2O2Si2- and a molecular weight of 723.81 g/mol.

Molecular Properties

Compound NameCID 156655276
PubChem CID156655276
Molecular FormulaC31H32BIrN2O2Si2-
Molecular Weight723.81 g/mol
Exact Mass724.17
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.C[Si]1(C)c2[c-]c(-c3cnccn3)cc3c2B(c2ccccc21)c1ccccc1[Si]3(C)C.[Ir]
InChIInChI=1S/C26H24BN2Si2.C5H8O2.Ir/c1-30(2)22-11-7-5-9-19(22)27-20-10-6-8-12-23(20)31(3,4)25-16-18(15-24(30)26(25)27)21-17-28-13-14-29-21;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyKTBCMUJMJNBDQR-LWFKIUJUSA-N
XLogP1.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.81
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156655276?
The IUPAC name of CID 156655276 (CID 156655276) is not available.
What is the SMILES notation for CID 156655276?
The canonical SMILES for CID 156655276 is CC(=O)/C=C(/C)O.C[Si]1(C)c2[c-]c(-c3cnccn3)cc3c2B(c2ccccc21)c1ccccc1[Si]3(C)C.[Ir].
What is the InChIKey of CID 156655276?
The InChIKey is KTBCMUJMJNBDQR-LWFKIUJUSA-N. The full InChI is InChI=1S/C26H24BN2Si2.C5H8O2.Ir/c1-30(2)22-11-7-5-9-19(22)27-20-10-6-8-12-23(20)31(3,4)25-16-18(15-24(30)26(25)27)21-17-28-13-14-29-21;1-4(6)3-5(2)7;/h5-15,17H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655276?
CID 156655276 has a molecular weight of 723.81 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655276 is sourced from PubChem (CID 156655276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).