dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide)

C86H103B2N15O2Zn2 — CID 139130448

IUPACdizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide)
SMILESCC#N.Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.O=C1CC[N-]1.O=C1CC[N-]1.[Zn+2].[Zn+2]
InChIInChI=1S/2C39H46BN6.2C3H5NO.C2H3N.2Zn/c2*1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6;2*5-3-1-2-4-3;1-2-3;;/h2*10-27,40H,1-9H3;2*1-2H2,(H,4,5);1H3;;/q2*-1;;;;2*+2/p-2
InChIKeyCKXTVNQYTHWVBS-UHFFFAOYSA-L
MW1531.28 g/mol
LogP19.57
Rot. Bonds18

About dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide)

dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide) (PubChem CID 139130448) has the molecular formula C86H103B2N15O2Zn2 and a molecular weight of 1531.28 g/mol. Its IUPAC name is dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide).

Molecular Properties

Compound Namedizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide)
PubChem CID139130448
Molecular FormulaC86H103B2N15O2Zn2
Molecular Weight1531.28 g/mol
Exact Mass1527.72
IUPAC Namedizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide)
SMILESCC#N.Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.O=C1CC[N-]1.O=C1CC[N-]1.[Zn+2].[Zn+2]
InChIInChI=1S/2C39H46BN6.2C3H5NO.C2H3N.2Zn/c2*1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6;2*5-3-1-2-4-3;1-2-3;;/h2*10-27,40H,1-9H3;2*1-2H2,(H,4,5);1H3;;/q2*-1;;;;2*+2/p-2
InChIKeyCKXTVNQYTHWVBS-UHFFFAOYSA-L
XLogP19.57
TPSA193.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.28
LogP ≤ 519.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

Bis[Hydro-tris(3-cumyl-5-methyl-pyrazol-1-yl)-borato-zink]-sulfid
CID 139135233

Frequently Asked Questions

What is the IUPAC name of dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide)?
The IUPAC name of dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide) (CID 139130448) is dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide).
What is the SMILES notation for dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide)?
The canonical SMILES for dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide) is CC#N.Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.Cc1cc(-c2ccc(C(C)C)cc2)nn1[BH-](n1nc(-c2ccc(C(C)C)cc2)cc1C)n1nc(-c2ccc(C(C)C)cc2)cc1C.O=C1CC[N-]1.O=C1CC[N-]1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide)?
The InChIKey is CKXTVNQYTHWVBS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C39H46BN6.2C3H5NO.C2H3N.2Zn/c2*1-25(2)31-10-16-34(17-11-31)37-22-28(7)44(41-37)40(45-29(8)23-38(42-45)35-18-12-32(13-19-35)26(3)4)46-30(9)24-39(43-46)36-20-14-33(15-21-36)27(5)6;2*5-3-1-2-4-3;1-2-3;;/h2*10-27,40H,1-9H3;2*1-2H2,(H,4,5);1H3;;/q2*-1;;;;2*+2/p-2.
What are the key properties of dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide)?
dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide) has a molecular weight of 1531.28 g/mol, XLogP of 19.57, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;acetonitrile;bis(azanidacyclobutan-2-one);bis(tris[5-methyl-3-(4-propan-2-ylphenyl)pyrazol-1-yl]boranuide) is sourced from PubChem (CID 139130448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).