CID 176880737

C40H38F2IrNO2Si- — CID 176880737

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc3ccccc3[c-]c2-c2nccc3c2c1cc1c2cc(F)c(F)cc2ccc31.[Ir]
InChIInChI=1S/C29H18F2NSi.C11H20O2.Ir/c1-33(2)26-13-17-6-4-3-5-16(17)11-23(26)29-28-20(9-10-32-29)19-8-7-18-12-24(30)25(31)14-21(18)22(19)15-27(28)33;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12-15H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyIIZRZPNMKHUPSK-HXIBTQJOSA-N
MW823.05 g/mol
LogP9.66
Rot. Bonds1

About CID 176880737

CID 176880737 (PubChem CID 176880737) has the molecular formula C40H38F2IrNO2Si- and a molecular weight of 823.05 g/mol.

Molecular Properties

Compound NameCID 176880737
PubChem CID176880737
Molecular FormulaC40H38F2IrNO2Si-
Molecular Weight823.05 g/mol
Exact Mass823.23
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc3ccccc3[c-]c2-c2nccc3c2c1cc1c2cc(F)c(F)cc2ccc31.[Ir]
InChIInChI=1S/C29H18F2NSi.C11H20O2.Ir/c1-33(2)26-13-17-6-4-3-5-16(17)11-23(26)29-28-20(9-10-32-29)19-8-7-18-12-24(30)25(31)14-21(18)22(19)15-27(28)33;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12-15H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyIIZRZPNMKHUPSK-HXIBTQJOSA-N
XLogP9.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.05
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 176881118
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CID 165170330
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CID 164814859
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CID 165170279
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CID 164814840
CID 164814840
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
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Frequently Asked Questions

What is the IUPAC name of CID 176880737?
The IUPAC name of CID 176880737 (CID 176880737) is not available.
What is the SMILES notation for CID 176880737?
The canonical SMILES for CID 176880737 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc3ccccc3[c-]c2-c2nccc3c2c1cc1c2cc(F)c(F)cc2ccc31.[Ir].
What is the InChIKey of CID 176880737?
The InChIKey is IIZRZPNMKHUPSK-HXIBTQJOSA-N. The full InChI is InChI=1S/C29H18F2NSi.C11H20O2.Ir/c1-33(2)26-13-17-6-4-3-5-16(17)11-23(26)29-28-20(9-10-32-29)19-8-7-18-12-24(30)25(31)14-21(18)22(19)15-27(28)33;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12-15H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 176880737?
CID 176880737 has a molecular weight of 823.05 g/mol, XLogP of 9.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176880737 is sourced from PubChem (CID 176880737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).