CID 164748968

C35H42IrNO3Si- — CID 164748968

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1cccc2nc3c(cc12)Oc1cccc2cc[c-]c-3c12.[Ir]
InChIInChI=1S/C22H18NOSi.C13H24O2.Ir/c1-25(2,3)20-12-6-10-17-16(20)13-19-22(23-17)15-9-4-7-14-8-5-11-18(24-19)21(14)15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGZRWVBAZUCQFFN-DZTQYQPZSA-N
MW745.03 g/mol
LogP9.37
Rot. Bonds8

About CID 164748968

CID 164748968 (PubChem CID 164748968) has the molecular formula C35H42IrNO3Si- and a molecular weight of 745.03 g/mol.

Molecular Properties

Compound NameCID 164748968
PubChem CID164748968
Molecular FormulaC35H42IrNO3Si-
Molecular Weight745.03 g/mol
Exact Mass745.26
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1cccc2nc3c(cc12)Oc1cccc2cc[c-]c-3c12.[Ir]
InChIInChI=1S/C22H18NOSi.C13H24O2.Ir/c1-25(2,3)20-12-6-10-17-16(20)13-19-22(23-17)15-9-4-7-14-8-5-11-18(24-19)21(14)15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGZRWVBAZUCQFFN-DZTQYQPZSA-N
XLogP9.37
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.03
LogP ≤ 59.37
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 164748292
CID 164748292
CID 164749115
CID 164749115
CID 164748584
CID 164748584
CID 164748808
CID 164748808
CID 166053857
CID 166053857
CID 164749124
CID 164749124
CID 164814287
CID 164814287
CID 164748457
CID 164748457
CID 164814807
CID 164814807
CID 164749181
CID 164749181
CID 171043656
CID 171043656
CID 164748804
CID 164748804

Frequently Asked Questions

What is the IUPAC name of CID 164748968?
The IUPAC name of CID 164748968 (CID 164748968) is not available.
What is the SMILES notation for CID 164748968?
The canonical SMILES for CID 164748968 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[Si](C)(C)c1cccc2nc3c(cc12)Oc1cccc2cc[c-]c-3c12.[Ir].
What is the InChIKey of CID 164748968?
The InChIKey is GZRWVBAZUCQFFN-DZTQYQPZSA-N. The full InChI is InChI=1S/C22H18NOSi.C13H24O2.Ir/c1-25(2,3)20-12-6-10-17-16(20)13-19-22(23-17)15-9-4-7-14-8-5-11-18(24-19)21(14)15;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-13H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748968?
CID 164748968 has a molecular weight of 745.03 g/mol, XLogP of 9.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748968 is sourced from PubChem (CID 164748968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).