CID 154600563

C50H32IrN4OS-2 — CID 154600563

IUPAC—
SMILESCOc1cccc(-c2c[c-]c(-c3nccn3-c3ccncc3)cc2)c1.[Ir].[c-]1ccc2sc3cc4cc5ccccc5cc4cc3c2c1-c1cc2ccccc2cn1
InChIInChI=1S/C29H16NS.C21H16N3O.Ir/c1-2-7-19-13-23-16-28-25(14-22(23)12-18(19)6-1)29-24(10-5-11-27(29)31-28)26-15-20-8-3-4-9-21(20)17-30-26;1-25-20-4-2-3-18(15-20)16-5-7-17(8-6-16)21-23-13-14-24(21)19-9-11-22-12-10-19;/h1-9,11-17H;2-7,9-15H,1H3;/q2*-1;
InChIKeyQYFHFFAYMHFCHF-UHFFFAOYSA-N
MW929.12 g/mol
LogP12.78
Rot. Bonds5

About CID 154600563

CID 154600563 (PubChem CID 154600563) has the molecular formula C50H32IrN4OS-2 and a molecular weight of 929.12 g/mol.

Molecular Properties

Compound NameCID 154600563
PubChem CID154600563
Molecular FormulaC50H32IrN4OS-2
Molecular Weight929.12 g/mol
Exact Mass929.19
IUPAC Name—
SMILESCOc1cccc(-c2c[c-]c(-c3nccn3-c3ccncc3)cc2)c1.[Ir].[c-]1ccc2sc3cc4cc5ccccc5cc4cc3c2c1-c1cc2ccccc2cn1
InChIInChI=1S/C29H16NS.C21H16N3O.Ir/c1-2-7-19-13-23-16-28-25(14-22(23)12-18(19)6-1)29-24(10-5-11-27(29)31-28)26-15-20-8-3-4-9-21(20)17-30-26;1-25-20-4-2-3-18(15-20)16-5-7-17(8-6-16)21-23-13-14-24(21)19-9-11-22-12-10-19;/h1-9,11-17H;2-7,9-15H,1H3;/q2*-1;
InChIKeyQYFHFFAYMHFCHF-UHFFFAOYSA-N
XLogP12.78
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.12
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 154600563?
The IUPAC name of CID 154600563 (CID 154600563) is not available.
What is the SMILES notation for CID 154600563?
The canonical SMILES for CID 154600563 is COc1cccc(-c2c[c-]c(-c3nccn3-c3ccncc3)cc2)c1.[Ir].[c-]1ccc2sc3cc4cc5ccccc5cc4cc3c2c1-c1cc2ccccc2cn1.
What is the InChIKey of CID 154600563?
The InChIKey is QYFHFFAYMHFCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16NS.C21H16N3O.Ir/c1-2-7-19-13-23-16-28-25(14-22(23)12-18(19)6-1)29-24(10-5-11-27(29)31-28)26-15-20-8-3-4-9-21(20)17-30-26;1-25-20-4-2-3-18(15-20)16-5-7-17(8-6-16)21-23-13-14-24(21)19-9-11-22-12-10-19;/h1-9,11-17H;2-7,9-15H,1H3;/q2*-1;.
What are the key properties of CID 154600563?
CID 154600563 has a molecular weight of 929.12 g/mol, XLogP of 12.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154600563 is sourced from PubChem (CID 154600563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).