Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc

C54H48B2N18Zn — CID 139135123

IUPAC—
SMILESCc1cc(-c2cccnc2)nn1[B-](n1nc(-c2cccnc2)cc1C)n1nc(-c2cccnc2)cc1C.Cc1cc(-c2cccnc2)nn1[B-](n1nc(-c2cccnc2)cc1C)n1nc(-c2cccnc2)cc1C.[Zn+2]
InChIInChI=1S/2C27H24BN9.Zn/c2*1-19-13-25(22-7-4-10-29-16-22)32-35(19)28(36-20(2)14-26(33-36)23-8-5-11-30-17-23)37-21(3)15-27(34-37)24-9-6-12-31-18-24;/h2*4-18H,1-3H3;/q2*-1;+2
InChIKeyNFYSTKRJBVVPRU-UHFFFAOYSA-N
MW1036.12 g/mol
LogP8.63
Rot. Bonds12

About Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc

Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc (PubChem CID 139135123) has the molecular formula C54H48B2N18Zn and a molecular weight of 1036.12 g/mol.

Molecular Properties

Compound NameBis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc
PubChem CID139135123
Molecular FormulaC54H48B2N18Zn
Molecular Weight1036.12 g/mol
Exact Mass1034.38
IUPAC Name—
SMILESCc1cc(-c2cccnc2)nn1[B-](n1nc(-c2cccnc2)cc1C)n1nc(-c2cccnc2)cc1C.Cc1cc(-c2cccnc2)nn1[B-](n1nc(-c2cccnc2)cc1C)n1nc(-c2cccnc2)cc1C.[Zn+2]
InChIInChI=1S/2C27H24BN9.Zn/c2*1-19-13-25(22-7-4-10-29-16-22)32-35(19)28(36-20(2)14-26(33-36)23-8-5-11-30-17-23)37-21(3)15-27(34-37)24-9-6-12-31-18-24;/h2*4-18H,1-3H3;/q2*-1;+2
InChIKeyNFYSTKRJBVVPRU-UHFFFAOYSA-N
XLogP8.63
TPSA184.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.12
LogP ≤ 58.63
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

Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
Dichloromethane;nickel(2+);2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154727
Cobalt(2+);dichloromethane;2-pyridin-2-ylpyridine;trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
CID 139154728
CID 58510484
CID 58510484
2-[2-Methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510488
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)
CID 59010559
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);bis(4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 59729592

Frequently Asked Questions

What is the IUPAC name of Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc?
The IUPAC name of Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc (CID 139135123) is not available.
What is the SMILES notation for Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc?
The canonical SMILES for Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc is Cc1cc(-c2cccnc2)nn1[B-](n1nc(-c2cccnc2)cc1C)n1nc(-c2cccnc2)cc1C.Cc1cc(-c2cccnc2)nn1[B-](n1nc(-c2cccnc2)cc1C)n1nc(-c2cccnc2)cc1C.[Zn+2].
What is the InChIKey of Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc?
The InChIKey is NFYSTKRJBVVPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H24BN9.Zn/c2*1-19-13-25(22-7-4-10-29-16-22)32-35(19)28(36-20(2)14-26(33-36)23-8-5-11-30-17-23)37-21(3)15-27(34-37)24-9-6-12-31-18-24;/h2*4-18H,1-3H3;/q2*-1;+2.
What are the key properties of Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc?
Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc has a molecular weight of 1036.12 g/mol, XLogP of 8.63, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for Bis-Hydrotris(5-methyl-3-3'pyridyl-pyrazole-1-yl)borato-zinc is sourced from PubChem (CID 139135123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).