1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole

C51H33Br3N6 — CID 140838508

IUPAC1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole
SMILESBrc1cc(-n2cccn2)ccc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-n3cccn3)cc2Br)cc(-c2ccccc2-c2ccc(-n3cccn3)cc2Br)c1
InChIInChI=1S/C51H33Br3N6/c52-49-31-37(58-25-7-22-55-58)16-19-46(49)43-13-4-1-10-40(43)34-28-35(41-11-2-5-14-44(41)47-20-17-38(32-50(47)53)59-26-8-23-56-59)30-36(29-34)42-12-3-6-15-45(42)48-21-18-39(33-51(48)54)60-27-9-24-57-60/h1-33H
InChIKeyWMRTXLFYCGERAR-UHFFFAOYSA-N
MW969.58 g/mol
LogP14.53
Rot. Bonds9

About 1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole

1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole (PubChem CID 140838508) has the molecular formula C51H33Br3N6 and a molecular weight of 969.58 g/mol. Its IUPAC name is 1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole.

Molecular Properties

Compound Name1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole
PubChem CID140838508
Molecular FormulaC51H33Br3N6
Molecular Weight969.58 g/mol
Exact Mass966.03
IUPAC Name1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole
SMILESBrc1cc(-n2cccn2)ccc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-n3cccn3)cc2Br)cc(-c2ccccc2-c2ccc(-n3cccn3)cc2Br)c1
InChIInChI=1S/C51H33Br3N6/c52-49-31-37(58-25-7-22-55-58)16-19-46(49)43-13-4-1-10-40(43)34-28-35(41-11-2-5-14-44(41)47-20-17-38(32-50(47)53)59-26-8-23-56-59)30-36(29-34)42-12-3-6-15-45(42)48-21-18-39(33-51(48)54)60-27-9-24-57-60/h1-33H
InChIKeyWMRTXLFYCGERAR-UHFFFAOYSA-N
XLogP14.53
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.58
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole?
The IUPAC name of 1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole (CID 140838508) is 1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole.
What is the SMILES notation for 1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole?
The canonical SMILES for 1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole is Brc1cc(-n2cccn2)ccc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-n3cccn3)cc2Br)cc(-c2ccccc2-c2ccc(-n3cccn3)cc2Br)c1.
What is the InChIKey of 1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole?
The InChIKey is WMRTXLFYCGERAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33Br3N6/c52-49-31-37(58-25-7-22-55-58)16-19-46(49)43-13-4-1-10-40(43)34-28-35(41-11-2-5-14-44(41)47-20-17-38(32-50(47)53)59-26-8-23-56-59)30-36(29-34)42-12-3-6-15-45(42)48-21-18-39(33-51(48)54)60-27-9-24-57-60/h1-33H.
What are the key properties of 1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole?
1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole has a molecular weight of 969.58 g/mol, XLogP of 14.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3,5-bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole is sourced from PubChem (CID 140838508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).