CID 59358258

C42H39IrN5O-2 — CID 59358258

IUPAC—
SMILESCCc1nc2c3[c-]ccc(-c4c(C)cc(C)cc4C)c3c3cn(C)nc3c2o1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C24H22N3O.C18H17N2.Ir/c1-6-19-25-22-17-9-7-8-16(20-14(3)10-13(2)11-15(20)4)21(17)18-12-27(5)26-23(18)24(22)28-19;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-8,10-12H,6H2,1-5H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyCRDLVMVLOHFCFR-UHFFFAOYSA-N
MW822.02 g/mol
LogP10.08
Rot. Bonds4

About CID 59358258

CID 59358258 (PubChem CID 59358258) has the molecular formula C42H39IrN5O-2 and a molecular weight of 822.02 g/mol.

Molecular Properties

Compound NameCID 59358258
PubChem CID59358258
Molecular FormulaC42H39IrN5O-2
Molecular Weight822.02 g/mol
Exact Mass822.28
IUPAC Name—
SMILESCCc1nc2c3[c-]ccc(-c4c(C)cc(C)cc4C)c3c3cn(C)nc3c2o1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C24H22N3O.C18H17N2.Ir/c1-6-19-25-22-17-9-7-8-16(20-14(3)10-13(2)11-15(20)4)21(17)18-12-27(5)26-23(18)24(22)28-19;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-8,10-12H,6H2,1-5H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyCRDLVMVLOHFCFR-UHFFFAOYSA-N
XLogP10.08
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.02
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59358258?
The IUPAC name of CID 59358258 (CID 59358258) is not available.
What is the SMILES notation for CID 59358258?
The canonical SMILES for CID 59358258 is CCc1nc2c3[c-]ccc(-c4c(C)cc(C)cc4C)c3c3cn(C)nc3c2o1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].
What is the InChIKey of CID 59358258?
The InChIKey is CRDLVMVLOHFCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N3O.C18H17N2.Ir/c1-6-19-25-22-17-9-7-8-16(20-14(3)10-13(2)11-15(20)4)21(17)18-12-27(5)26-23(18)24(22)28-19;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h7-8,10-12H,6H2,1-5H3;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of CID 59358258?
CID 59358258 has a molecular weight of 822.02 g/mol, XLogP of 10.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358258 is sourced from PubChem (CID 59358258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).