1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole

C63H48N6 — CID 58059165

IUPAC1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole
SMILESCc1cccc(C)c1-c1ccnn1-c1ccc(C#Cc2cc(C#Cc3ccc(-n4nccc4-c4c(C)cccc4C)cc3)cc(C#Cc3ccc(-n4nccc4-c4c(C)cccc4C)cc3)c2)cc1
InChIInChI=1S/C63H48N6/c1-43-10-7-11-44(2)61(43)58-34-37-64-67(58)55-28-22-49(23-29-55)16-19-52-40-53(20-17-50-24-30-56(31-25-50)68-59(35-38-65-68)62-45(3)12-8-13-46(62)4)42-54(41-52)21-18-51-26-32-57(33-27-51)69-60(36-39-66-69)63-47(5)14-9-15-48(63)6/h7-15,22-42H,1-6H3
InChIKeyPIQHFIKTXFPSFH-UHFFFAOYSA-N
MW889.12 g/mol
LogP13.29
Rot. Bonds6

About 1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole

1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole (PubChem CID 58059165) has the molecular formula C63H48N6 and a molecular weight of 889.12 g/mol. Its IUPAC name is 1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole.

Molecular Properties

Compound Name1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole
PubChem CID58059165
Molecular FormulaC63H48N6
Molecular Weight889.12 g/mol
Exact Mass888.39
IUPAC Name1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole
SMILESCc1cccc(C)c1-c1ccnn1-c1ccc(C#Cc2cc(C#Cc3ccc(-n4nccc4-c4c(C)cccc4C)cc3)cc(C#Cc3ccc(-n4nccc4-c4c(C)cccc4C)cc3)c2)cc1
InChIInChI=1S/C63H48N6/c1-43-10-7-11-44(2)61(43)58-34-37-64-67(58)55-28-22-49(23-29-55)16-19-52-40-53(20-17-50-24-30-56(31-25-50)68-59(35-38-65-68)62-45(3)12-8-13-46(62)4)42-54(41-52)21-18-51-26-32-57(33-27-51)69-60(36-39-66-69)63-47(5)14-9-15-48(63)6/h7-15,22-42H,1-6H3
InChIKeyPIQHFIKTXFPSFH-UHFFFAOYSA-N
XLogP13.29
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.12
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole?
The IUPAC name of 1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole (CID 58059165) is 1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole.
What is the SMILES notation for 1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole?
The canonical SMILES for 1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole is Cc1cccc(C)c1-c1ccnn1-c1ccc(C#Cc2cc(C#Cc3ccc(-n4nccc4-c4c(C)cccc4C)cc3)cc(C#Cc3ccc(-n4nccc4-c4c(C)cccc4C)cc3)c2)cc1.
What is the InChIKey of 1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole?
The InChIKey is PIQHFIKTXFPSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48N6/c1-43-10-7-11-44(2)61(43)58-34-37-64-67(58)55-28-22-49(23-29-55)16-19-52-40-53(20-17-50-24-30-56(31-25-50)68-59(35-38-65-68)62-45(3)12-8-13-46(62)4)42-54(41-52)21-18-51-26-32-57(33-27-51)69-60(36-39-66-69)63-47(5)14-9-15-48(63)6/h7-15,22-42H,1-6H3.
What are the key properties of 1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole?
1-[4-[2-[3,5-bis[2-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole has a molecular weight of 889.12 g/mol, XLogP of 13.29, 6 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-[4-[5-(2,6-dimethylphenyl)pyrazol-1-yl]phenyl]ethynyl]phenyl]ethynyl]phenyl]-5-(2,6-dimethylphenyl)pyrazole is sourced from PubChem (CID 58059165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).