1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide

C45H45BN5Rh- — CID 139106032

IUPAC1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide
SMILESC1=C\CC/C=C\CC/1.[Rh].c1ccc(Cn2cc(Cn3cccn3)nn2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C13H13N5.C8H12.Rh/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-5-12(6-3-1)9-18-11-13(15-16-18)10-17-8-4-7-14-17;1-2-4-6-8-7-5-3-1;/h1-20H;1-8,11H,9-10H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;
InChIKeyJKFLWSGBGGUFSY-KEUNEWJHSA-N
MW769.61 g/mol
LogP7.31
Rot. Bonds8

About 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide

1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide (PubChem CID 139106032) has the molecular formula C45H45BN5Rh- and a molecular weight of 769.61 g/mol. Its IUPAC name is 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide.

Molecular Properties

Compound Name1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide
PubChem CID139106032
Molecular FormulaC45H45BN5Rh-
Molecular Weight769.61 g/mol
Exact Mass769.28
IUPAC Name1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide
SMILESC1=C\CC/C=C\CC/1.[Rh].c1ccc(Cn2cc(Cn3cccn3)nn2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C13H13N5.C8H12.Rh/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-5-12(6-3-1)9-18-11-13(15-16-18)10-17-8-4-7-14-17;1-2-4-6-8-7-5-3-1;/h1-20H;1-8,11H,9-10H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;
InChIKeyJKFLWSGBGGUFSY-KEUNEWJHSA-N
XLogP7.31
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.61
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139106033
1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetraphenylboranuide
CID 139106034
4,11-Dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
CID 132561660

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide?
The IUPAC name of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide (CID 139106032) is 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide.
What is the SMILES notation for 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide?
The canonical SMILES for 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide is C1=C\CC/C=C\CC/1.[Rh].c1ccc(Cn2cc(Cn3cccn3)nn2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide?
The InChIKey is JKFLWSGBGGUFSY-KEUNEWJHSA-N. The full InChI is InChI=1S/C24H20B.C13H13N5.C8H12.Rh/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-5-12(6-3-1)9-18-11-13(15-16-18)10-17-8-4-7-14-17;1-2-4-6-8-7-5-3-1;/h1-20H;1-8,11H,9-10H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;.
What are the key properties of 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide?
1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide has a molecular weight of 769.61 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(pyrazol-1-ylmethyl)triazole;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide is sourced from PubChem (CID 139106032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).