tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide

C29H38BCl6N12O2Re-5 — CID 139134928

IUPACtris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide
SMILESCN(C)c1ccncc1.CN(C)c1ccncc1.ClCCl.ClCCl.ClCCl.[O-2].[O-2].[Re].c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/C12H12BN8.2C7H10N2.3CH2Cl2.2O.Re/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;2*1-9(2)7-3-5-8-6-4-7;3*2-1-3;;;/h1-12H;2*3-6H,1-2H3;3*1H2;;;/q-1;;;;;;2*-2;
InChIKeyAFRSVXTWJKOOOD-UHFFFAOYSA-N
MW996.44 g/mol
LogP6.72
Rot. Bonds6

About tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide

tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide (PubChem CID 139134928) has the molecular formula C29H38BCl6N12O2Re-5 and a molecular weight of 996.44 g/mol. Its IUPAC name is tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide.

Molecular Properties

Compound Nametris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide
PubChem CID139134928
Molecular FormulaC29H38BCl6N12O2Re-5
Molecular Weight996.44 g/mol
Exact Mass994.10
IUPAC Nametris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide
SMILESCN(C)c1ccncc1.CN(C)c1ccncc1.ClCCl.ClCCl.ClCCl.[O-2].[O-2].[Re].c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/C12H12BN8.2C7H10N2.3CH2Cl2.2O.Re/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;2*1-9(2)7-3-5-8-6-4-7;3*2-1-3;;;/h1-12H;2*3-6H,1-2H3;3*1H2;;;/q-1;;;;;;2*-2;
InChIKeyAFRSVXTWJKOOOD-UHFFFAOYSA-N
XLogP6.72
TPSA160.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.44
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Bis(dichloromethane);bis(di(pyrazol-1-yl)boranuide);tetrakis(oxygen(2-));tetrakis(pyridine);rhenium
CID 139134609
5,13,18,26-Tetramethyl-9,22-bis(2-pyridinylmethyl)-1,4,9,14,17,22,27,28,29,30-decaazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene
CID 15330576
(3,5-Dimethylpyrazol-1-yl)-di(pyrazol-1-yl)borane;iridium;2-phenylpyridine
CID 59027541
Tris(pyrrolo[1,2-b]pyridazine);dihydrochloride
CID 70284248

Frequently Asked Questions

What is the IUPAC name of tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide?
The IUPAC name of tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide (CID 139134928) is tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide.
What is the SMILES notation for tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide?
The canonical SMILES for tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide is CN(C)c1ccncc1.CN(C)c1ccncc1.ClCCl.ClCCl.ClCCl.[O-2].[O-2].[Re].c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1.
What is the InChIKey of tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide?
The InChIKey is AFRSVXTWJKOOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN8.2C7H10N2.3CH2Cl2.2O.Re/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;2*1-9(2)7-3-5-8-6-4-7;3*2-1-3;;;/h1-12H;2*3-6H,1-2H3;3*1H2;;;/q-1;;;;;;2*-2;.
What are the key properties of tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide?
tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide has a molecular weight of 996.44 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dichloromethane);bis(N,N-dimethylpyridin-4-amine);bis(oxygen(2-));rhenium;tetra(pyrazol-1-yl)boranuide is sourced from PubChem (CID 139134928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).