CID 164815148

C32H32IrNO3Si- — CID 164815148

IUPAC—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4c([Si](C)(C)C)ccc1c4c23.[Ir]
InChIInChI=1S/C27H24NOSi.C5H8O2.Ir/c1-27(2)19-13-14-21(30(3,4)5)26-23(19)22-18(11-8-12-20(22)29-26)25-24(27)17-10-7-6-9-16(17)15-28-25;1-4(6)3-5(2)7;/h6-10,12-15H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLNKWXNWXLCIXKJ-LWFKIUJUSA-N
MW698.92 g/mol
LogP7.82
Rot. Bonds2

About CID 164815148

CID 164815148 (PubChem CID 164815148) has the molecular formula C32H32IrNO3Si- and a molecular weight of 698.92 g/mol.

Molecular Properties

Compound NameCID 164815148
PubChem CID164815148
Molecular FormulaC32H32IrNO3Si-
Molecular Weight698.92 g/mol
Exact Mass699.18
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4c([Si](C)(C)C)ccc1c4c23.[Ir]
InChIInChI=1S/C27H24NOSi.C5H8O2.Ir/c1-27(2)19-13-14-21(30(3,4)5)26-23(19)22-18(11-8-12-20(22)29-26)25-24(27)17-10-7-6-9-16(17)15-28-25;1-4(6)3-5(2)7;/h6-10,12-15H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLNKWXNWXLCIXKJ-LWFKIUJUSA-N
XLogP7.82
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.92
LogP ≤ 57.82
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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Related Compounds

CID 164815424
CID 164815424
CID 164814872
CID 164814872
CID 164814440
CID 164814440
CID 164814725
CID 164814725
CID 164814304
CID 164814304
CID 164814429
CID 164814429
CID 164748808
CID 164748808
CID 158094821
CID 158094821
CID 164814733
CID 164814733
CID 164815121
CID 164815121
CID 164814322
CID 164814322
CID 164815126
CID 164815126

Frequently Asked Questions

What is the IUPAC name of CID 164815148?
The IUPAC name of CID 164815148 (CID 164815148) is not available.
What is the SMILES notation for CID 164815148?
The canonical SMILES for CID 164815148 is CC(=O)/C=C(/C)O.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4c([Si](C)(C)C)ccc1c4c23.[Ir].
What is the InChIKey of CID 164815148?
The InChIKey is LNKWXNWXLCIXKJ-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H24NOSi.C5H8O2.Ir/c1-27(2)19-13-14-21(30(3,4)5)26-23(19)22-18(11-8-12-20(22)29-26)25-24(27)17-10-7-6-9-16(17)15-28-25;1-4(6)3-5(2)7;/h6-10,12-15H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164815148?
CID 164815148 has a molecular weight of 698.92 g/mol, XLogP of 7.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815148 is sourced from PubChem (CID 164815148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).