bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide)

C48H38B2Cu2N18 — CID 139153231

IUPACbis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide)
SMILES[Cu+].[Cu+].c1cc(-c2ccn([BH-](n3ccc(-c4ccncc4)n3)n3ccc(-c4ccncc4)n3)n2)ccn1.c1cc(-c2ccn([BH-](n3ccc(-c4ccncc4)n3)n3ccc(-c4ccncc4)n3)n2)ccn1
InChIInChI=1S/2C24H19BN9.2Cu/c2*1-10-26-11-2-19(1)22-7-16-32(29-22)25(33-17-8-23(30-33)20-3-12-27-13-4-20)34-18-9-24(31-34)21-5-14-28-15-6-21;;/h2*1-18,25H;;/q2*-1;2*+1
InChIKeyDWKUDJSZAUDTJY-UHFFFAOYSA-N
MW1015.67 g/mol
LogP6.24
Rot. Bonds12

About bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide)

bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide) (PubChem CID 139153231) has the molecular formula C48H38B2Cu2N18 and a molecular weight of 1015.67 g/mol. Its IUPAC name is bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide).

Molecular Properties

Compound Namebis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide)
PubChem CID139153231
Molecular FormulaC48H38B2Cu2N18
Molecular Weight1015.67 g/mol
Exact Mass1014.23
IUPAC Namebis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide)
SMILES[Cu+].[Cu+].c1cc(-c2ccn([BH-](n3ccc(-c4ccncc4)n3)n3ccc(-c4ccncc4)n3)n2)ccn1.c1cc(-c2ccn([BH-](n3ccc(-c4ccncc4)n3)n3ccc(-c4ccncc4)n3)n2)ccn1
InChIInChI=1S/2C24H19BN9.2Cu/c2*1-10-26-11-2-19(1)22-7-16-32(29-22)25(33-17-8-23(30-33)20-3-12-27-13-4-20)34-18-9-24(31-34)21-5-14-28-15-6-21;;/h2*1-18,25H;;/q2*-1;2*+1
InChIKeyDWKUDJSZAUDTJY-UHFFFAOYSA-N
XLogP6.24
TPSA184.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.67
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

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CID 58510484
Bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyrazine)
CID 59010556
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(3-pyridin-2-yl-4H-pyridin-4-ide)
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2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;bis(2-(4,5-difluoropyrazol-2-id-3-yl)pyridine);tris(2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine);pentakis(iridium);4-methyl-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157589620
Tetrakis(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);tris(2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine);tris(iridium(3+));bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 157635159
2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;tetrakis(iridium);iridium(3+);1-(3-methylbenzene-6-id-1-yl)pyrazole;2-methyl-3-pyridin-2-yl-4H-pyridin-4-ide;pentafluoro-(6-methyl-5-pyridin-2-yl-4H-pyridin-4-id-2-yl)-lambda6-sulfane;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-lambda6-sulfane;pentafluoro-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)-lambda6-sulfane
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4-Fluoro-2-(5-methylpyrazol-2-id-3-yl)pyridine;tris(4-fluoro-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(5-methylpyrazol-2-id-3-yl)-4-(trifluoromethyl)pyridine;tris(platinum(2+))
CID 157943466

Frequently Asked Questions

What is the IUPAC name of bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide)?
The IUPAC name of bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide) (CID 139153231) is bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide).
What is the SMILES notation for bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide)?
The canonical SMILES for bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide) is [Cu+].[Cu+].c1cc(-c2ccn([BH-](n3ccc(-c4ccncc4)n3)n3ccc(-c4ccncc4)n3)n2)ccn1.c1cc(-c2ccn([BH-](n3ccc(-c4ccncc4)n3)n3ccc(-c4ccncc4)n3)n2)ccn1.
What is the InChIKey of bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide)?
The InChIKey is DWKUDJSZAUDTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19BN9.2Cu/c2*1-10-26-11-2-19(1)22-7-16-32(29-22)25(33-17-8-23(30-33)20-3-12-27-13-4-20)34-18-9-24(31-34)21-5-14-28-15-6-21;;/h2*1-18,25H;;/q2*-1;2*+1.
What are the key properties of bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide)?
bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide) has a molecular weight of 1015.67 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(copper(1+));bis(tris(3-pyridin-4-ylpyrazol-1-yl)boranuide) is sourced from PubChem (CID 139153231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).