CID 176607128

C41H54GeIrNO3- — CID 176607128

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc([Ge](C)(C)C)c2ccnc3c2c1Oc1c-3[c-]c2ccccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C28H30GeNO.C13H24O2.Ir/c1-17-14-23(29(5,6)7)20-12-13-30-25-21-15-18-10-8-9-11-19(18)22(16-28(2,3)4)27(21)31-26(17)24(20)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-14H,16H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOHVNLYFOMNFJEC-DZTQYQPZSA-N
MW873.71 g/mol
LogP11.27
Rot. Bonds9

About CID 176607128

CID 176607128 (PubChem CID 176607128) has the molecular formula C41H54GeIrNO3- and a molecular weight of 873.71 g/mol.

Molecular Properties

Compound NameCID 176607128
PubChem CID176607128
Molecular FormulaC41H54GeIrNO3-
Molecular Weight873.71 g/mol
Exact Mass875.30
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc([Ge](C)(C)C)c2ccnc3c2c1Oc1c-3[c-]c2ccccc2c1CC(C)(C)C.[Ir]
InChIInChI=1S/C28H30GeNO.C13H24O2.Ir/c1-17-14-23(29(5,6)7)20-12-13-30-25-21-15-18-10-8-9-11-19(18)22(16-28(2,3)4)27(21)31-26(17)24(20)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-14H,16H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOHVNLYFOMNFJEC-DZTQYQPZSA-N
XLogP11.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.71
LogP ≤ 511.27
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

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(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(2,2-dimethylpropyl)-3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
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1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzotellurolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733562
(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
(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 177109262
CID 177109262

Frequently Asked Questions

What is the IUPAC name of CID 176607128?
The IUPAC name of CID 176607128 (CID 176607128) is not available.
What is the SMILES notation for CID 176607128?
The canonical SMILES for CID 176607128 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc([Ge](C)(C)C)c2ccnc3c2c1Oc1c-3[c-]c2ccccc2c1CC(C)(C)C.[Ir].
What is the InChIKey of CID 176607128?
The InChIKey is OHVNLYFOMNFJEC-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H30GeNO.C13H24O2.Ir/c1-17-14-23(29(5,6)7)20-12-13-30-25-21-15-18-10-8-9-11-19(18)22(16-28(2,3)4)27(21)31-26(17)24(20)25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-14H,16H2,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 176607128?
CID 176607128 has a molecular weight of 873.71 g/mol, XLogP of 11.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176607128 is sourced from PubChem (CID 176607128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).