CID 161054570

C53H50BBrIr2N8O2-4 — CID 161054570

IUPAC—
SMILESBrc1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.CCc1cccc(CC)c1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.O.O.[B]c1c(C)cccc1CC.[Ir].[Ir]
InChIInChI=1S/C27H24N4.C17H11BrN4.C9H11B.2Ir.2H2O/c1-3-20-10-8-11-21(4-2)25(20)22-12-9-15-24(18-22)31-19-30(23-13-6-5-7-14-23)26-27(31)29-17-16-28-26;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;1-3-8-6-4-5-7(2)9(8)10;;;;/h5-14,16-19H,3-4H2,1-2H3;1-7,9-12H;4-6H,3H2,1-2H3;;;2*1H2/q2*-2;;;;;
InChIKeyNPNSSORFTASXOG-UHFFFAOYSA-N
MW1306.19 g/mol
LogP10.62
Rot. Bonds8

About CID 161054570

CID 161054570 (PubChem CID 161054570) has the molecular formula C53H50BBrIr2N8O2-4 and a molecular weight of 1306.19 g/mol.

Molecular Properties

Compound NameCID 161054570
PubChem CID161054570
Molecular FormulaC53H50BBrIr2N8O2-4
Molecular Weight1306.19 g/mol
Exact Mass1306.26
IUPAC Name—
SMILESBrc1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.CCc1cccc(CC)c1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.O.O.[B]c1c(C)cccc1CC.[Ir].[Ir]
InChIInChI=1S/C27H24N4.C17H11BrN4.C9H11B.2Ir.2H2O/c1-3-20-10-8-11-21(4-2)25(20)22-12-9-15-24(18-22)31-19-30(23-13-6-5-7-14-23)26-27(31)29-17-16-28-26;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;1-3-8-6-4-5-7(2)9(8)10;;;;/h5-14,16-19H,3-4H2,1-2H3;1-7,9-12H;4-6H,3H2,1-2H3;;;2*1H2/q2*-2;;;;;
InChIKeyNPNSSORFTASXOG-UHFFFAOYSA-N
XLogP10.62
TPSA127.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.19
LogP ≤ 510.62
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 161054570?
The IUPAC name of CID 161054570 (CID 161054570) is not available.
What is the SMILES notation for CID 161054570?
The canonical SMILES for CID 161054570 is Brc1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.CCc1cccc(CC)c1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.O.O.[B]c1c(C)cccc1CC.[Ir].[Ir].
What is the InChIKey of CID 161054570?
The InChIKey is NPNSSORFTASXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4.C17H11BrN4.C9H11B.2Ir.2H2O/c1-3-20-10-8-11-21(4-2)25(20)22-12-9-15-24(18-22)31-19-30(23-13-6-5-7-14-23)26-27(31)29-17-16-28-26;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;1-3-8-6-4-5-7(2)9(8)10;;;;/h5-14,16-19H,3-4H2,1-2H3;1-7,9-12H;4-6H,3H2,1-2H3;;;2*1H2/q2*-2;;;;;.
What are the key properties of CID 161054570?
CID 161054570 has a molecular weight of 1306.19 g/mol, XLogP of 10.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161054570 is sourced from PubChem (CID 161054570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).