9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

C63H42N4 — CID 167328744

IUPAC9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cccc(-c5ccc6cc(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c6c5)c4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C63H42N4/c1-7-20-43(21-8-1)53-37-54(44-22-9-2-10-23-44)39-55(38-53)58-42-57(64-63(65-58)48-30-17-6-18-31-48)52-33-19-32-49(36-52)50-34-35-51-41-59(45-24-11-3-12-25-45)67-62(56(51)40-50)60(46-26-13-4-14-27-46)61(66-67)47-28-15-5-16-29-47/h1-42H
InChIKeyAMSXWEMPULQFAS-UHFFFAOYSA-N
MW855.06 g/mol
LogP16.28
Rot. Bonds9

About 9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328744) has the molecular formula C63H42N4 and a molecular weight of 855.06 g/mol. Its IUPAC name is 9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
PubChem CID167328744
Molecular FormulaC63H42N4
Molecular Weight855.06 g/mol
Exact Mass854.34
IUPAC Name9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cccc(-c5ccc6cc(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c6c5)c4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C63H42N4/c1-7-20-43(21-8-1)53-37-54(44-22-9-2-10-23-44)39-55(38-53)58-42-57(64-63(65-58)48-30-17-6-18-31-48)52-33-19-32-49(36-52)50-34-35-51-41-59(45-24-11-3-12-25-45)67-62(56(51)40-50)60(46-26-13-4-14-27-46)61(66-67)47-28-15-5-16-29-47/h1-42H
InChIKeyAMSXWEMPULQFAS-UHFFFAOYSA-N
XLogP16.28
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.06
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328576
1,2,5-triphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]pyrazolo[5,1-a]isoquinoline
CID 167328856
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328582
9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328776
9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328543
9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328561
9-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328756
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328729
8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328851
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328562
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
2-[3-[2-(4-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927970

Frequently Asked Questions

What is the IUPAC name of 9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (CID 167328744) is 9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cccc(-c5ccc6cc(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c6c5)c4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is AMSXWEMPULQFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N4/c1-7-20-43(21-8-1)53-37-54(44-22-9-2-10-23-44)39-55(38-53)58-42-57(64-63(65-58)48-30-17-6-18-31-48)52-33-19-32-49(36-52)50-34-35-51-41-59(45-24-11-3-12-25-45)67-62(56(51)40-50)60(46-26-13-4-14-27-46)61(66-67)47-28-15-5-16-29-47/h1-42H.
What are the key properties of 9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 855.06 g/mol, XLogP of 16.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).