CID 164748320

C27H25IrN2O3- — CID 164748320

IUPAC—
SMILESCC(=O)/C(O)=C(/C)O.Cc1cc2c3c(ncnc3c1)-c1[c-]c3ccccc3cc1C2(C)C.[Ir]
InChIInChI=1S/C22H17N2.C5H8O3.Ir/c1-13-8-18-20-19(9-13)23-12-24-21(20)16-10-14-6-4-5-7-15(14)11-17(16)22(18,2)3;1-3(6)5(8)4(2)7;/h4-9,11-12H,1-3H3;6,8H,1-2H3;/q-1;;/b;5-3+;
InChIKeyGUKCRFOFBRAZIJ-PTDWBMLLSA-N
MW617.73 g/mol
LogP6.12
Rot. Bonds1

About CID 164748320

CID 164748320 (PubChem CID 164748320) has the molecular formula C27H25IrN2O3- and a molecular weight of 617.73 g/mol.

Molecular Properties

Compound NameCID 164748320
PubChem CID164748320
Molecular FormulaC27H25IrN2O3-
Molecular Weight617.73 g/mol
Exact Mass618.15
IUPAC Name—
SMILESCC(=O)/C(O)=C(/C)O.Cc1cc2c3c(ncnc3c1)-c1[c-]c3ccccc3cc1C2(C)C.[Ir]
InChIInChI=1S/C22H17N2.C5H8O3.Ir/c1-13-8-18-20-19(9-13)23-12-24-21(20)16-10-14-6-4-5-7-15(14)11-17(16)22(18,2)3;1-3(6)5(8)4(2)7;/h4-9,11-12H,1-3H3;6,8H,1-2H3;/q-1;;/b;5-3+;
InChIKeyGUKCRFOFBRAZIJ-PTDWBMLLSA-N
XLogP6.12
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 56.12
H-Bond Donors ≤ 52
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'}

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Related Compounds

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CID 164749304
CID 164814859
CID 164814859
CID 164749282
CID 164749282
CID 164814896
CID 164814896
CID 176881043
CID 176881043
CID 164748406
CID 164748406
CID 164814576
CID 164814576
12,12,15-trimethyl-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 164748285
CID 164814733
CID 164814733
CID 167365929
CID 167365929
CID 164748402
CID 164748402
CID 177109378
CID 177109378

Frequently Asked Questions

What is the IUPAC name of CID 164748320?
The IUPAC name of CID 164748320 (CID 164748320) is not available.
What is the SMILES notation for CID 164748320?
The canonical SMILES for CID 164748320 is CC(=O)/C(O)=C(/C)O.Cc1cc2c3c(ncnc3c1)-c1[c-]c3ccccc3cc1C2(C)C.[Ir].
What is the InChIKey of CID 164748320?
The InChIKey is GUKCRFOFBRAZIJ-PTDWBMLLSA-N. The full InChI is InChI=1S/C22H17N2.C5H8O3.Ir/c1-13-8-18-20-19(9-13)23-12-24-21(20)16-10-14-6-4-5-7-15(14)11-17(16)22(18,2)3;1-3(6)5(8)4(2)7;/h4-9,11-12H,1-3H3;6,8H,1-2H3;/q-1;;/b;5-3+;.
What are the key properties of CID 164748320?
CID 164748320 has a molecular weight of 617.73 g/mol, XLogP of 6.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748320 is sourced from PubChem (CID 164748320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).