CID 177109288

C38H44GeIrNO3- — CID 177109288

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1oc2c([Ge](C)(C)C)cc3ccnc4c5[c-]c6ccccc6cc5c1c2c34.[Ir]
InChIInChI=1S/C25H20GeNO.C13H24O2.Ir/c1-14-21-18-11-15-7-5-6-8-16(15)12-19(18)24-22-17(9-10-27-24)13-20(26(2,3)4)25(28-14)23(21)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-11,13H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDNNYRIOESIUQKR-DZTQYQPZSA-N
MW827.60 g/mol
LogP10.40
Rot. Bonds8

About CID 177109288

CID 177109288 (PubChem CID 177109288) has the molecular formula C38H44GeIrNO3- and a molecular weight of 827.60 g/mol.

Molecular Properties

Compound NameCID 177109288
PubChem CID177109288
Molecular FormulaC38H44GeIrNO3-
Molecular Weight827.60 g/mol
Exact Mass829.22
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1oc2c([Ge](C)(C)C)cc3ccnc4c5[c-]c6ccccc6cc5c1c2c34.[Ir]
InChIInChI=1S/C25H20GeNO.C13H24O2.Ir/c1-14-21-18-11-15-7-5-6-8-16(15)12-19(18)24-22-17(9-10-27-24)13-20(26(2,3)4)25(28-14)23(21)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-11,13H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDNNYRIOESIUQKR-DZTQYQPZSA-N
XLogP10.40
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.60
LogP ≤ 510.40
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 177120102
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CID 177120079
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
CID 177119934
CID 177119934
CID 168721234
CID 168721234
CID 177109335
CID 177109335
CID 168721141
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CID 177120075
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CID 177095973
CID 177095973

Frequently Asked Questions

What is the IUPAC name of CID 177109288?
The IUPAC name of CID 177109288 (CID 177109288) is not available.
What is the SMILES notation for CID 177109288?
The canonical SMILES for CID 177109288 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1oc2c([Ge](C)(C)C)cc3ccnc4c5[c-]c6ccccc6cc5c1c2c34.[Ir].
What is the InChIKey of CID 177109288?
The InChIKey is DNNYRIOESIUQKR-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H20GeNO.C13H24O2.Ir/c1-14-21-18-11-15-7-5-6-8-16(15)12-19(18)24-22-17(9-10-27-24)13-20(26(2,3)4)25(28-14)23(21)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-11,13H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177109288?
CID 177109288 has a molecular weight of 827.60 g/mol, XLogP of 10.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177109288 is sourced from PubChem (CID 177109288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).