1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole

C44H40N16 — CID 139060151

IUPAC1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole
SMILESc1cnn(Cc2c(Cn3cccn3)c(Cn3cccn3)c3c(c2Cn2cccn2)-c2c(Cn4cccn4)c(Cn4cccn4)c(Cn4cccn4)c(Cn4cccn4)c2-3)c1
InChIInChI=1S/C44H40N16/c1-9-45-53(17-1)25-33-34(26-54-18-2-10-46-54)38(30-58-22-6-14-50-58)42-41(37(33)29-57-21-5-13-49-57)43-39(31-59-23-7-15-51-59)35(27-55-19-3-11-47-55)36(28-56-20-4-12-48-56)40(44(42)43)32-60-24-8-16-52-60/h1-24H,25-32H2
InChIKeyBWLLJGOJMWNZBT-UHFFFAOYSA-N
MW792.92 g/mol
LogP5.29
Rot. Bonds16

About 1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole

1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole (PubChem CID 139060151) has the molecular formula C44H40N16 and a molecular weight of 792.92 g/mol. Its IUPAC name is 1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole
PubChem CID139060151
Molecular FormulaC44H40N16
Molecular Weight792.92 g/mol
Exact Mass792.36
IUPAC Name1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole
SMILESc1cnn(Cc2c(Cn3cccn3)c(Cn3cccn3)c3c(c2Cn2cccn2)-c2c(Cn4cccn4)c(Cn4cccn4)c(Cn4cccn4)c(Cn4cccn4)c2-3)c1
InChIInChI=1S/C44H40N16/c1-9-45-53(17-1)25-33-34(26-54-18-2-10-46-54)38(30-58-22-6-14-50-58)42-41(37(33)29-57-21-5-13-49-57)43-39(31-59-23-7-15-51-59)35(27-55-19-3-11-47-55)36(28-56-20-4-12-48-56)40(44(42)43)32-60-24-8-16-52-60/h1-24H,25-32H2
InChIKeyBWLLJGOJMWNZBT-UHFFFAOYSA-N
XLogP5.29
TPSA142.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.92
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole with MolForge

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Related Compounds

1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
CID 15190545
1-[[2,4,6-triethyl-3,5-bis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
CID 91461332
1-[(2,6-dimethylphenyl)methyl]pyrazole
CID 79032553
2,6-bis(pyrazol-1-ylmethyl)pyridine
CID 12975814
1-[(4-ethylphenyl)methyl]pyrazole
CID 63811734
1-[[4-(difluoromethoxy)phenyl]methyl]pyrazole
CID 174835296
[4-(pyrazol-1-ylmethyl)phenyl]methanol
CID 16640562
3,4-dimethoxy-2-(pyrazol-1-ylmethyl)pyridine
CID 103174085
4-(pyrazol-1-ylmethyl)-2H-triazole
CID 154029465
2-methyl-4-(pyrazol-1-ylmethyl)triazole
CID 130588297
1-ethylpyrazole;propane
CID 142296683
1-[dideuterio(pyrazol-1-yl)methyl]pyrazole
CID 131845717

Frequently Asked Questions

What is the IUPAC name of 1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole?
The IUPAC name of 1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole (CID 139060151) is 1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole.
What is the SMILES notation for 1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole?
The canonical SMILES for 1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole is c1cnn(Cc2c(Cn3cccn3)c(Cn3cccn3)c3c(c2Cn2cccn2)-c2c(Cn4cccn4)c(Cn4cccn4)c(Cn4cccn4)c(Cn4cccn4)c2-3)c1.
What is the InChIKey of 1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole?
The InChIKey is BWLLJGOJMWNZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N16/c1-9-45-53(17-1)25-33-34(26-54-18-2-10-46-54)38(30-58-22-6-14-50-58)42-41(37(33)29-57-21-5-13-49-57)43-39(31-59-23-7-15-51-59)35(27-55-19-3-11-47-55)36(28-56-20-4-12-48-56)40(44(42)43)32-60-24-8-16-52-60/h1-24H,25-32H2.
What are the key properties of 1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole?
1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole has a molecular weight of 792.92 g/mol, XLogP of 5.29, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole is sourced from PubChem (CID 139060151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).