4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole

C42H48Br6N12 — CID 102363430

IUPAC4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
SMILESCc1nn(Cc2c(Cn3nc(C)c(Br)c3C)c(Cn3nc(C)c(Br)c3C)c(Cn3nc(C)c(Br)c3C)c(Cn3nc(C)c(Br)c3C)c2Cn2nc(C)c(Br)c2C)c(C)c1Br
InChIInChI=1S/C42H48Br6N12/c1-19-37(43)25(7)55(49-19)13-31-32(14-56-26(8)38(44)20(2)50-56)34(16-58-28(10)40(46)22(4)52-58)36(18-60-30(12)42(48)24(6)54-60)35(17-59-29(11)41(47)23(5)53-59)33(31)15-57-27(9)39(45)21(3)51-57/h13-18H2,1-12H3
InChIKeySDBUXRYBEVELHE-UHFFFAOYSA-N
MW1200.35 g/mol
LogP11.43
Rot. Bonds12

About 4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole

4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole (PubChem CID 102363430) has the molecular formula C42H48Br6N12 and a molecular weight of 1200.35 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
PubChem CID102363430
Molecular FormulaC42H48Br6N12
Molecular Weight1200.35 g/mol
Exact Mass1193.92
IUPAC Name4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
SMILESCc1nn(Cc2c(Cn3nc(C)c(Br)c3C)c(Cn3nc(C)c(Br)c3C)c(Cn3nc(C)c(Br)c3C)c(Cn3nc(C)c(Br)c3C)c2Cn2nc(C)c(Br)c2C)c(C)c1Br
InChIInChI=1S/C42H48Br6N12/c1-19-37(43)25(7)55(49-19)13-31-32(14-56-26(8)38(44)20(2)50-56)34(16-58-28(10)40(46)22(4)52-58)36(18-60-30(12)42(48)24(6)54-60)35(17-59-29(11)41(47)23(5)53-59)33(31)15-57-27(9)39(45)21(3)51-57/h13-18H2,1-12H3
InChIKeySDBUXRYBEVELHE-UHFFFAOYSA-N
XLogP11.43
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.35
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole (CID 102363430) is 4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole is Cc1nn(Cc2c(Cn3nc(C)c(Br)c3C)c(Cn3nc(C)c(Br)c3C)c(Cn3nc(C)c(Br)c3C)c(Cn3nc(C)c(Br)c3C)c2Cn2nc(C)c(Br)c2C)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The InChIKey is SDBUXRYBEVELHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48Br6N12/c1-19-37(43)25(7)55(49-19)13-31-32(14-56-26(8)38(44)20(2)50-56)34(16-58-28(10)40(46)22(4)52-58)36(18-60-30(12)42(48)24(6)54-60)35(17-59-29(11)41(47)23(5)53-59)33(31)15-57-27(9)39(45)21(3)51-57/h13-18H2,1-12H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole has a molecular weight of 1200.35 g/mol, XLogP of 11.43, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole is sourced from PubChem (CID 102363430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).