CID 164749304

C27H25IrN2O3- — CID 164749304

IUPAC—
SMILESCC(=O)/C(O)=C(/C)O.Cc1cc2c3c(nccc3c1)-c1[c-]cc3cccnc3c1C2(C)C.[Ir]
InChIInChI=1S/C22H17N2.C5H8O3.Ir/c1-13-11-15-8-10-24-21-16-7-6-14-5-4-9-23-20(14)19(16)22(2,3)17(12-13)18(15)21;1-3(6)5(8)4(2)7;/h4-6,8-12H,1-3H3;6,8H,1-2H3;/q-1;;/b;5-3+;
InChIKeyUNMUUJWJTCJROK-PTDWBMLLSA-N
MW617.73 g/mol
LogP6.12
Rot. Bonds1

About CID 164749304

CID 164749304 (PubChem CID 164749304) has the molecular formula C27H25IrN2O3- and a molecular weight of 617.73 g/mol.

Molecular Properties

Compound NameCID 164749304
PubChem CID164749304
Molecular FormulaC27H25IrN2O3-
Molecular Weight617.73 g/mol
Exact Mass618.15
IUPAC Name—
SMILESCC(=O)/C(O)=C(/C)O.Cc1cc2c3c(nccc3c1)-c1[c-]cc3cccnc3c1C2(C)C.[Ir]
InChIInChI=1S/C22H17N2.C5H8O3.Ir/c1-13-11-15-8-10-24-21-16-7-6-14-5-4-9-23-20(14)19(16)22(2,3)17(12-13)18(15)21;1-3(6)5(8)4(2)7;/h4-6,8-12H,1-3H3;6,8H,1-2H3;/q-1;;/b;5-3+;
InChIKeyUNMUUJWJTCJROK-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

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 164748320
CID 164748320
(12,12-dimethyl-9,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5(10),6,8,13(21),14,16,18-decaen-15-yl)-trimethylsilane
CID 164748679
CID 164748577
CID 164748577
CID 154612633
CID 154612633
CID 164814725
CID 164814725
CID 164814380
CID 164814380
CID 164748402
CID 164748402
CID 164748406
CID 164748406
CID 164727995
CID 164727995
6-fluoro-4,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 134201762
12,12,15-trimethyl-7,20-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 164748235

Frequently Asked Questions

What is the IUPAC name of CID 164749304?
The IUPAC name of CID 164749304 (CID 164749304) is not available.
What is the SMILES notation for CID 164749304?
The canonical SMILES for CID 164749304 is CC(=O)/C(O)=C(/C)O.Cc1cc2c3c(nccc3c1)-c1[c-]cc3cccnc3c1C2(C)C.[Ir].
What is the InChIKey of CID 164749304?
The InChIKey is UNMUUJWJTCJROK-PTDWBMLLSA-N. The full InChI is InChI=1S/C22H17N2.C5H8O3.Ir/c1-13-11-15-8-10-24-21-16-7-6-14-5-4-9-23-20(14)19(16)22(2,3)17(12-13)18(15)21;1-3(6)5(8)4(2)7;/h4-6,8-12H,1-3H3;6,8H,1-2H3;/q-1;;/b;5-3+;.
What are the key properties of CID 164749304?
CID 164749304 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 164749304 is sourced from PubChem (CID 164749304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).