CID 156655612

C44H39IrN2O2Si2- — CID 156655612

IUPAC—
SMILESCC(=O)/C=C(/C)O.C[Si]1(C)c2[c-]c(-c3ccc4ccccc4n3)cc3c2N(c2cc4ccccc4cc21)c1cc2ccccc2cc1[Si]3(C)C.[Ir]
InChIInChI=1S/C39H31N2Si2.C5H8O2.Ir/c1-42(2)35-21-28-14-7-5-12-26(28)19-33(35)41-34-20-27-13-6-8-15-29(27)22-36(34)43(3,4)38-24-30(23-37(42)39(38)41)32-18-17-25-11-9-10-16-31(25)40-32;1-4(6)3-5(2)7;/h5-23H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVQLQOJVJANDARQ-LWFKIUJUSA-N
MW876.20 g/mol
LogP8.78
Rot. Bonds2

About CID 156655612

CID 156655612 (PubChem CID 156655612) has the molecular formula C44H39IrN2O2Si2- and a molecular weight of 876.20 g/mol.

Molecular Properties

Compound NameCID 156655612
PubChem CID156655612
Molecular FormulaC44H39IrN2O2Si2-
Molecular Weight876.20 g/mol
Exact Mass876.22
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.C[Si]1(C)c2[c-]c(-c3ccc4ccccc4n3)cc3c2N(c2cc4ccccc4cc21)c1cc2ccccc2cc1[Si]3(C)C.[Ir]
InChIInChI=1S/C39H31N2Si2.C5H8O2.Ir/c1-42(2)35-21-28-14-7-5-12-26(28)19-33(35)41-34-20-27-13-6-8-15-29(27)22-36(34)43(3,4)38-24-30(23-37(42)39(38)41)32-18-17-25-11-9-10-16-31(25)40-32;1-4(6)3-5(2)7;/h5-23H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVQLQOJVJANDARQ-LWFKIUJUSA-N
XLogP8.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.20
LogP ≤ 58.78
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 156655612?
The IUPAC name of CID 156655612 (CID 156655612) is not available.
What is the SMILES notation for CID 156655612?
The canonical SMILES for CID 156655612 is CC(=O)/C=C(/C)O.C[Si]1(C)c2[c-]c(-c3ccc4ccccc4n3)cc3c2N(c2cc4ccccc4cc21)c1cc2ccccc2cc1[Si]3(C)C.[Ir].
What is the InChIKey of CID 156655612?
The InChIKey is VQLQOJVJANDARQ-LWFKIUJUSA-N. The full InChI is InChI=1S/C39H31N2Si2.C5H8O2.Ir/c1-42(2)35-21-28-14-7-5-12-26(28)19-33(35)41-34-20-27-13-6-8-15-29(27)22-36(34)43(3,4)38-24-30(23-37(42)39(38)41)32-18-17-25-11-9-10-16-31(25)40-32;1-4(6)3-5(2)7;/h5-23H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655612?
CID 156655612 has a molecular weight of 876.20 g/mol, XLogP of 8.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655612 is sourced from PubChem (CID 156655612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).