CID 157074275

C58H60BBrIr2N8O2-4 — CID 157074275

IUPAC—
SMILESBrc1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.CC(C)c1cccc(C(C)C)c1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.O.O.[B]c1c(C(C)C)cccc1C(C)C.[Ir].[Ir]
InChIInChI=1S/C29H28N4.C17H11BrN4.C12H17B.2Ir.2H2O/c1-20(2)25-14-9-15-26(21(3)4)27(25)22-10-8-13-24(18-22)33-19-32(23-11-6-5-7-12-23)28-29(33)31-17-16-30-28;18-13-5-4-8-15(11-13)22-12-21(14-6-2-1-3-7-14)16-17(22)20-10-9-19-16;1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;;/h5-12,14-21H,1-4H3;1-7,9-12H;5-9H,1-4H3;;;2*1H2/q2*-2;;;;;
InChIKeyXHZJACXHIKXFIJ-UHFFFAOYSA-N
MW1376.32 g/mol
LogP13.12
Rot. Bonds9

About CID 157074275

CID 157074275 (PubChem CID 157074275) has the molecular formula C58H60BBrIr2N8O2-4 and a molecular weight of 1376.32 g/mol.

Molecular Properties

Compound NameCID 157074275
PubChem CID157074275
Molecular FormulaC58H60BBrIr2N8O2-4
Molecular Weight1376.32 g/mol
Exact Mass1376.34
IUPAC Name—
SMILESBrc1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.CC(C)c1cccc(C(C)C)c1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.O.O.[B]c1c(C(C)C)cccc1C(C)C.[Ir].[Ir]
InChIInChI=1S/C29H28N4.C17H11BrN4.C12H17B.2Ir.2H2O/c1-20(2)25-14-9-15-26(21(3)4)27(25)22-10-8-13-24(18-22)33-19-32(23-11-6-5-7-12-23)28-29(33)31-17-16-30-28;18-13-5-4-8-15(11-13)22-12-21(14-6-2-1-3-7-14)16-17(22)20-10-9-19-16;1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;;/h5-12,14-21H,1-4H3;1-7,9-12H;5-9H,1-4H3;;;2*1H2/q2*-2;;;;;
InChIKeyXHZJACXHIKXFIJ-UHFFFAOYSA-N
XLogP13.12
TPSA127.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.32
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157074275?
The IUPAC name of CID 157074275 (CID 157074275) is not available.
What is the SMILES notation for CID 157074275?
The canonical SMILES for CID 157074275 is Brc1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.CC(C)c1cccc(C(C)C)c1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.O.O.[B]c1c(C(C)C)cccc1C(C)C.[Ir].[Ir].
What is the InChIKey of CID 157074275?
The InChIKey is XHZJACXHIKXFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4.C17H11BrN4.C12H17B.2Ir.2H2O/c1-20(2)25-14-9-15-26(21(3)4)27(25)22-10-8-13-24(18-22)33-19-32(23-11-6-5-7-12-23)28-29(33)31-17-16-30-28;18-13-5-4-8-15(11-13)22-12-21(14-6-2-1-3-7-14)16-17(22)20-10-9-19-16;1-8(2)10-6-5-7-11(9(3)4)12(10)13;;;;/h5-12,14-21H,1-4H3;1-7,9-12H;5-9H,1-4H3;;;2*1H2/q2*-2;;;;;.
What are the key properties of CID 157074275?
CID 157074275 has a molecular weight of 1376.32 g/mol, XLogP of 13.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157074275 is sourced from PubChem (CID 157074275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).