CID 177120079

C36H38IrN3O2- — CID 177120079

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc2c1nc1c3cc4ccccc4[c-]c3c3ncccc3n21.[Ir]
InChIInChI=1S/C23H14N3.C13H24O2.Ir/c1-14-6-4-9-19-21(14)25-23-18-13-16-8-3-2-7-15(16)12-17(18)22-20(26(19)23)10-5-11-24-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11,13H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyONTZUCRCJHAJIN-DZTQYQPZSA-N
MW736.94 g/mol
LogP9.32
Rot. Bonds7

About CID 177120079

CID 177120079 (PubChem CID 177120079) has the molecular formula C36H38IrN3O2- and a molecular weight of 736.94 g/mol.

Molecular Properties

Compound NameCID 177120079
PubChem CID177120079
Molecular FormulaC36H38IrN3O2-
Molecular Weight736.94 g/mol
Exact Mass737.26
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc2c1nc1c3cc4ccccc4[c-]c3c3ncccc3n21.[Ir]
InChIInChI=1S/C23H14N3.C13H24O2.Ir/c1-14-6-4-9-19-21(14)25-23-18-13-16-8-3-2-7-15(16)12-17(18)22-20(26(19)23)10-5-11-24-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11,13H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyONTZUCRCJHAJIN-DZTQYQPZSA-N
XLogP9.32
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.94
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 177120075
CID 177120102
CID 177120102
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CID 177119934
CID 168721141
CID 168721141
CID 177120098
CID 177120098
CID 177109323
CID 177109323
CID 177109288
CID 177109288
CID 177109304
CID 177109304
CID 177095973
CID 177095973
5-methyl-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 177120080
(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 177109378
CID 177109378

Frequently Asked Questions

What is the IUPAC name of CID 177120079?
The IUPAC name of CID 177120079 (CID 177120079) is not available.
What is the SMILES notation for CID 177120079?
The canonical SMILES for CID 177120079 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc2c1nc1c3cc4ccccc4[c-]c3c3ncccc3n21.[Ir].
What is the InChIKey of CID 177120079?
The InChIKey is ONTZUCRCJHAJIN-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H14N3.C13H24O2.Ir/c1-14-6-4-9-19-21(14)25-23-18-13-16-8-3-2-7-15(16)12-17(18)22-20(26(19)23)10-5-11-24-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11,13H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177120079?
CID 177120079 has a molecular weight of 736.94 g/mol, XLogP of 9.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177120079 is sourced from PubChem (CID 177120079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).