CID 176606951

C46H64GeIrNO3- — CID 176606951

IUPAC—
SMILESCC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2cc(C[Ge](C)(C)C)cc(c12)O3.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H40GeNO.C13H24O2.Ir/c1-32(2,3)18-21-10-11-25-24(14-21)17-26-30-29-23(12-13-35-30)15-22(20-34(7,8)9)16-28(29)36-31(26)27(25)19-33(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-16H,18-20H2,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVOGQSZJGASMGCY-DZTQYQPZSA-N
MW943.85 g/mol
LogP13.43
Rot. Bonds11

About CID 176606951

CID 176606951 (PubChem CID 176606951) has the molecular formula C46H64GeIrNO3- and a molecular weight of 943.85 g/mol.

Molecular Properties

Compound NameCID 176606951
PubChem CID176606951
Molecular FormulaC46H64GeIrNO3-
Molecular Weight943.85 g/mol
Exact Mass945.37
IUPAC Name—
SMILESCC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2cc(C[Ge](C)(C)C)cc(c12)O3.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H40GeNO.C13H24O2.Ir/c1-32(2,3)18-21-10-11-25-24(14-21)17-26-30-29-23(12-13-35-30)15-22(20-34(7,8)9)16-28(29)36-31(26)27(25)19-33(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-16H,18-20H2,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVOGQSZJGASMGCY-DZTQYQPZSA-N
XLogP13.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.85
LogP ≤ 513.43
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 170658587
CID 170658587
CID 164748845
CID 164748845
CID 164723023
CID 164723023
CID 176607128
CID 176607128
CID 166496784
CID 166496784
CID 166496800
CID 166496800
CID 164749005
CID 164749005
CID 177073408
CID 177073408
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633
CID 164748949
CID 164748949
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423638
CID 177102551
CID 177102551

Frequently Asked Questions

What is the IUPAC name of CID 176606951?
The IUPAC name of CID 176606951 (CID 176606951) is not available.
What is the SMILES notation for CID 176606951?
The canonical SMILES for CID 176606951 is CC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2cc(C[Ge](C)(C)C)cc(c12)O3.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 176606951?
The InChIKey is VOGQSZJGASMGCY-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H40GeNO.C13H24O2.Ir/c1-32(2,3)18-21-10-11-25-24(14-21)17-26-30-29-23(12-13-35-30)15-22(20-34(7,8)9)16-28(29)36-31(26)27(25)19-33(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-16H,18-20H2,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 176606951?
CID 176606951 has a molecular weight of 943.85 g/mol, XLogP of 13.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176606951 is sourced from PubChem (CID 176606951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).