CID 177120102

C38H38IrN3O2- — CID 177120102

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1nc2c3cc4ccccc4[c-]c3c3nccc4c5ccccc5c1n2c43.[Ir]
InChIInChI=1S/C25H14N3.C13H24O2.Ir/c1-14-23-18-9-5-4-8-17(18)19-10-11-26-22-20-12-15-6-2-3-7-16(15)13-21(20)25(27-14)28(23)24(19)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-;
InChIKeyLWABFMURCIQYIS-DZTQYQPZSA-N
MW760.96 g/mol
LogP9.91
Rot. Bonds7

About CID 177120102

CID 177120102 (PubChem CID 177120102) has the molecular formula C38H38IrN3O2- and a molecular weight of 760.96 g/mol.

Molecular Properties

Compound NameCID 177120102
PubChem CID177120102
Molecular FormulaC38H38IrN3O2-
Molecular Weight760.96 g/mol
Exact Mass761.26
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1nc2c3cc4ccccc4[c-]c3c3nccc4c5ccccc5c1n2c43.[Ir]
InChIInChI=1S/C25H14N3.C13H24O2.Ir/c1-14-23-18-9-5-4-8-17(18)19-10-11-26-22-20-12-15-6-2-3-7-16(15)13-21(20)25(27-14)28(23)24(19)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-;
InChIKeyLWABFMURCIQYIS-DZTQYQPZSA-N
XLogP9.91
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.96
LogP ≤ 59.91
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'}

Analyze CID 177120102 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 177120079
CID 177120079
CID 177119934
CID 177119934
CID 168721141
CID 168721141
CID 177109323
CID 177109323
CID 177109288
CID 177109288
CID 177095973
CID 177095973
CID 177120075
CID 177120075
CID 177120098
CID 177120098
CID 177109304
CID 177109304
(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 176881036
CID 176881036
CID 168721234
CID 168721234

Frequently Asked Questions

What is the IUPAC name of CID 177120102?
The IUPAC name of CID 177120102 (CID 177120102) is not available.
What is the SMILES notation for CID 177120102?
The canonical SMILES for CID 177120102 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1nc2c3cc4ccccc4[c-]c3c3nccc4c5ccccc5c1n2c43.[Ir].
What is the InChIKey of CID 177120102?
The InChIKey is LWABFMURCIQYIS-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H14N3.C13H24O2.Ir/c1-14-23-18-9-5-4-8-17(18)19-10-11-26-22-20-12-15-6-2-3-7-16(15)13-21(20)25(27-14)28(23)24(19)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 177120102?
CID 177120102 has a molecular weight of 760.96 g/mol, XLogP of 9.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177120102 is sourced from PubChem (CID 177120102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).