1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide

C51H54Br3N12O14Re3-3 — CID 139105106

IUPAC1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide
SMILESCC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.[Br-].[Br-].[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].[Re].[Re].c1cnn(C(c2cc(C(n3cccn3)n3cccn3)cc(C(n3cccn3)n3cccn3)c2)n2cccn2)c1
InChIInChI=1S/C27H24N12.5C3H6O.9CO.3BrH.3Re/c1-7-28-34(13-1)25(35-14-2-8-29-35)22-19-23(26(36-15-3-9-30-36)37-16-4-10-31-37)21-24(20-22)27(38-17-5-11-32-38)39-18-6-12-33-39;5*1-3(2)4;9*1-2;;;;;;/h1-21,25-27H;5*1-2H3;;;;;;;;;;3*1H;;;/p-3
InChIKeyXACUAVNBDPYNDI-UHFFFAOYSA-K
MW1857.40 g/mol
LogP-3.21
Rot. Bonds9

About 1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide

1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide (PubChem CID 139105106) has the molecular formula C51H54Br3N12O14Re3-3 and a molecular weight of 1857.40 g/mol. Its IUPAC name is 1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide.

Molecular Properties

Compound Name1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide
PubChem CID139105106
Molecular FormulaC51H54Br3N12O14Re3-3
Molecular Weight1857.40 g/mol
Exact Mass1856.01
IUPAC Name1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide
SMILESCC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.[Br-].[Br-].[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].[Re].[Re].c1cnn(C(c2cc(C(n3cccn3)n3cccn3)cc(C(n3cccn3)n3cccn3)c2)n2cccn2)c1
InChIInChI=1S/C27H24N12.5C3H6O.9CO.3BrH.3Re/c1-7-28-34(13-1)25(35-14-2-8-29-35)22-19-23(26(36-15-3-9-30-36)37-16-4-10-31-37)21-24(20-22)27(38-17-5-11-32-38)39-18-6-12-33-39;5*1-3(2)4;9*1-2;;;;;;/h1-21,25-27H;5*1-2H3;;;;;;;;;;3*1H;;;/p-3
InChIKeyXACUAVNBDPYNDI-UHFFFAOYSA-K
XLogP-3.21
TPSA371.37 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001857.40
LogP ≤ 5-3.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

Dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate
CID 139140664
Dioxidanium;tetrakis(cadmium(2+));bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);tetrakis(propan-2-one);tetrahydroxide;tetraperchlorate
CID 168338079

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide?
The IUPAC name of 1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide (CID 139105106) is 1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide.
What is the SMILES notation for 1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide?
The canonical SMILES for 1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide is CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.[Br-].[Br-].[Br-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].[Re].[Re].c1cnn(C(c2cc(C(n3cccn3)n3cccn3)cc(C(n3cccn3)n3cccn3)c2)n2cccn2)c1.
What is the InChIKey of 1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide?
The InChIKey is XACUAVNBDPYNDI-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H24N12.5C3H6O.9CO.3BrH.3Re/c1-7-28-34(13-1)25(35-14-2-8-29-35)22-19-23(26(36-15-3-9-30-36)37-16-4-10-31-37)21-24(20-22)27(38-17-5-11-32-38)39-18-6-12-33-39;5*1-3(2)4;9*1-2;;;;;;/h1-21,25-27H;5*1-2H3;;;;;;;;;;3*1H;;;/p-3.
What are the key properties of 1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide?
1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide has a molecular weight of 1857.40 g/mol, XLogP of -3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide is sourced from PubChem (CID 139105106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).