(4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide

C24H23B2BrN12Ru — CID 139155979

IUPAC(4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide
SMILESBrc1ccc([B-](n2cccn2)(n2cccn2)n2cccn2)cc1.[Ru+2].c1cnn([BH-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C15H13BBrN6.C9H10BN6.Ru/c17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-13H;1-10H;/q2*-1;+2
InChIKeyVCTQEEWEIYQIDL-UHFFFAOYSA-N
MW682.13 g/mol
LogP1.76
Rot. Bonds7

About (4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide

(4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide (PubChem CID 139155979) has the molecular formula C24H23B2BrN12Ru and a molecular weight of 682.13 g/mol. Its IUPAC name is (4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide.

Molecular Properties

Compound Name(4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide
PubChem CID139155979
Molecular FormulaC24H23B2BrN12Ru
Molecular Weight682.13 g/mol
Exact Mass682.06
IUPAC Name(4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide
SMILESBrc1ccc([B-](n2cccn2)(n2cccn2)n2cccn2)cc1.[Ru+2].c1cnn([BH-](n2cccn2)n2cccn2)c1
InChIInChI=1S/C15H13BBrN6.C9H10BN6.Ru/c17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-13H;1-10H;/q2*-1;+2
InChIKeyVCTQEEWEIYQIDL-UHFFFAOYSA-N
XLogP1.76
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.13
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide?
The IUPAC name of (4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide (CID 139155979) is (4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide.
What is the SMILES notation for (4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide?
The canonical SMILES for (4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide is Brc1ccc([B-](n2cccn2)(n2cccn2)n2cccn2)cc1.[Ru+2].c1cnn([BH-](n2cccn2)n2cccn2)c1.
What is the InChIKey of (4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide?
The InChIKey is VCTQEEWEIYQIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BBrN6.C9H10BN6.Ru/c17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;/h1-13H;1-10H;/q2*-1;+2.
What are the key properties of (4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide?
(4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide has a molecular weight of 682.13 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide is sourced from PubChem (CID 139155979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).