CID 164815303

C40H41IrN2O2Si- — CID 164815303

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc[c-]c3c2-c2c(cccc21)N(c1ccccc1)c1cc2ccccc2nc1-3.[Ir]
InChIInChI=1S/C29H21N2Si.C11H20O2.Ir/c1-32(2)25-16-8-13-21-27(25)28-23(15-9-17-26(28)32)31(20-11-4-3-5-12-20)24-18-19-10-6-7-14-22(19)30-29(21)24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-12,14-18H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyUQYFGSBXQIHUHH-HXIBTQJOSA-N
MW802.08 g/mol
LogP9.38
Rot. Bonds2

About CID 164815303

CID 164815303 (PubChem CID 164815303) has the molecular formula C40H41IrN2O2Si- and a molecular weight of 802.08 g/mol.

Molecular Properties

Compound NameCID 164815303
PubChem CID164815303
Molecular FormulaC40H41IrN2O2Si-
Molecular Weight802.08 g/mol
Exact Mass802.26
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc[c-]c3c2-c2c(cccc21)N(c1ccccc1)c1cc2ccccc2nc1-3.[Ir]
InChIInChI=1S/C29H21N2Si.C11H20O2.Ir/c1-32(2)25-16-8-13-21-27(25)28-23(15-9-17-26(28)32)31(20-11-4-3-5-12-20)24-18-19-10-6-7-14-22(19)30-29(21)24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-12,14-18H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyUQYFGSBXQIHUHH-HXIBTQJOSA-N
XLogP9.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.08
LogP ≤ 59.38
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

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CID 164815323
CID 164815034
CID 164815034
CID 162220643
CID 162220643
CID 164814935
CID 164814935
CID 164814322
CID 164814322
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537
CID 164748292
CID 164748292
7,8-dimethyl-1H-acenaphthyleno[1,2-d]imidazol-1-ide;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 59515050
CID 164814291
CID 164814291
CID 164815121
CID 164815121

Frequently Asked Questions

What is the IUPAC name of CID 164815303?
The IUPAC name of CID 164815303 (CID 164815303) is not available.
What is the SMILES notation for CID 164815303?
The canonical SMILES for CID 164815303 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.C[Si]1(C)c2cc[c-]c3c2-c2c(cccc21)N(c1ccccc1)c1cc2ccccc2nc1-3.[Ir].
What is the InChIKey of CID 164815303?
The InChIKey is UQYFGSBXQIHUHH-HXIBTQJOSA-N. The full InChI is InChI=1S/C29H21N2Si.C11H20O2.Ir/c1-32(2)25-16-8-13-21-27(25)28-23(15-9-17-26(28)32)31(20-11-4-3-5-12-20)24-18-19-10-6-7-14-22(19)30-29(21)24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-12,14-18H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 164815303?
CID 164815303 has a molecular weight of 802.08 g/mol, XLogP of 9.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815303 is sourced from PubChem (CID 164815303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).