CID 164815424

C33H34IrNO3Si- — CID 164815424

IUPAC—
SMILESCC(=O)/C=C(/C)O.Cc1ccc2cnc3c(c2c1)C(C)(C)c1ccc([Si](C)(C)C)c2oc4cc[c-]c-3c4c12.[Ir]
InChIInChI=1S/C28H26NOSi.C5H8O2.Ir/c1-16-10-11-17-15-29-26-18-8-7-9-21-23(18)24-20(28(2,3)25(26)19(17)14-16)12-13-22(27(24)30-21)31(4,5)6;1-4(6)3-5(2)7;/h7,9-15H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyBWOGEKPQEQNDJQ-LWFKIUJUSA-N
MW712.94 g/mol
LogP8.13
Rot. Bonds2

About CID 164815424

CID 164815424 (PubChem CID 164815424) has the molecular formula C33H34IrNO3Si- and a molecular weight of 712.94 g/mol.

Molecular Properties

Compound NameCID 164815424
PubChem CID164815424
Molecular FormulaC33H34IrNO3Si-
Molecular Weight712.94 g/mol
Exact Mass713.19
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.Cc1ccc2cnc3c(c2c1)C(C)(C)c1ccc([Si](C)(C)C)c2oc4cc[c-]c-3c4c12.[Ir]
InChIInChI=1S/C28H26NOSi.C5H8O2.Ir/c1-16-10-11-17-15-29-26-18-8-7-9-21-23(18)24-20(28(2,3)25(26)19(17)14-16)12-13-22(27(24)30-21)31(4,5)6;1-4(6)3-5(2)7;/h7,9-15H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyBWOGEKPQEQNDJQ-LWFKIUJUSA-N
XLogP8.13
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 58.13
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 164815148
CID 164815148
CID 164814872
CID 164814872
CID 164814429
CID 164814429
CID 164748938
CID 164748938
CID 164814440
CID 164814440
CID 164748808
CID 164748808
12,16,16-trimethyl-20-propan-2-yl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.09,14.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaene
CID 164815447
CID 164748655
CID 164748655
CID 164749181
CID 164749181
CID 164814725
CID 164814725
CID 164814304
CID 164814304
CID 158094821
CID 158094821

Frequently Asked Questions

What is the IUPAC name of CID 164815424?
The IUPAC name of CID 164815424 (CID 164815424) is not available.
What is the SMILES notation for CID 164815424?
The canonical SMILES for CID 164815424 is CC(=O)/C=C(/C)O.Cc1ccc2cnc3c(c2c1)C(C)(C)c1ccc([Si](C)(C)C)c2oc4cc[c-]c-3c4c12.[Ir].
What is the InChIKey of CID 164815424?
The InChIKey is BWOGEKPQEQNDJQ-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H26NOSi.C5H8O2.Ir/c1-16-10-11-17-15-29-26-18-8-7-9-21-23(18)24-20(28(2,3)25(26)19(17)14-16)12-13-22(27(24)30-21)31(4,5)6;1-4(6)3-5(2)7;/h7,9-15H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164815424?
CID 164815424 has a molecular weight of 712.94 g/mol, XLogP of 8.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815424 is sourced from PubChem (CID 164815424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).