CID 59358459

C55H37IrN5OS-2 — CID 59358459

IUPAC—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/C37H20N3OS.C18H17N2.Ir/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-15,17-21H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyJJHJLTLLLCNZCK-UHFFFAOYSA-N
MW1008.22 g/mol
LogP14.43
Rot. Bonds4

About CID 59358459

CID 59358459 (PubChem CID 59358459) has the molecular formula C55H37IrN5OS-2 and a molecular weight of 1008.22 g/mol.

Molecular Properties

Compound NameCID 59358459
PubChem CID59358459
Molecular FormulaC55H37IrN5OS-2
Molecular Weight1008.22 g/mol
Exact Mass1008.24
IUPAC Name—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/C37H20N3OS.C18H17N2.Ir/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-15,17-21H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyJJHJLTLLLCNZCK-UHFFFAOYSA-N
XLogP14.43
TPSA53.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.22
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 59358459 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 59358459?
The IUPAC name of CID 59358459 (CID 59358459) is not available.
What is the SMILES notation for CID 59358459?
The canonical SMILES for CID 59358459 is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12.
What is the InChIKey of CID 59358459?
The InChIKey is JJHJLTLLLCNZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N3OS.C18H17N2.Ir/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-15,17-21H;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of CID 59358459?
CID 59358459 has a molecular weight of 1008.22 g/mol, XLogP of 14.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358459 is sourced from PubChem (CID 59358459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).