8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

C63H42N4 — CID 167328729

IUPAC8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5ccc6c(c5)cc(-c5ccccc5)n5nc(-c7ccccc7)c(-c7ccccc7)c65)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C63H42N4/c1-6-18-43(19-7-1)50-28-16-30-53(38-50)58-42-57(64-63(65-58)54-31-17-29-51(39-54)44-20-8-2-9-21-44)46-34-32-45(33-35-46)52-36-37-56-55(40-52)41-59(47-22-10-3-11-23-47)67-62(56)60(48-24-12-4-13-25-48)61(66-67)49-26-14-5-15-27-49/h1-42H
InChIKeyUTORLAVYZCMOJO-UHFFFAOYSA-N
MW855.06 g/mol
LogP16.28
Rot. Bonds9

About 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328729) has the molecular formula C63H42N4 and a molecular weight of 855.06 g/mol. Its IUPAC name is 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
PubChem CID167328729
Molecular FormulaC63H42N4
Molecular Weight855.06 g/mol
Exact Mass854.34
IUPAC Name8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5ccc6c(c5)cc(-c5ccccc5)n5nc(-c7ccccc7)c(-c7ccccc7)c65)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C63H42N4/c1-6-18-43(19-7-1)50-28-16-30-53(38-50)58-42-57(64-63(65-58)54-31-17-29-51(39-54)44-20-8-2-9-21-44)46-34-32-45(33-35-46)52-36-37-56-55(40-52)41-59(47-22-10-3-11-23-47)67-62(56)60(48-24-12-4-13-25-48)61(66-67)49-26-14-5-15-27-49/h1-42H
InChIKeyUTORLAVYZCMOJO-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

Analyze 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline with MolForge

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Related Compounds

8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328851
1,2,5-triphenyl-8-[3-[2-phenyl-6-(3-phenylphenyl)-4-pyridinyl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 167328696
8-[3-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328661
8-(2,6-diphenyl-4-pyridinyl)-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328640
9-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328576
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328744
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
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
2-[3-[2-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928167
8-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328822
9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328543

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (CID 167328729) is 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5ccc6c(c5)cc(-c5ccccc5)n5nc(-c7ccccc7)c(-c7ccccc7)c65)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.
What is the InChIKey of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is UTORLAVYZCMOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N4/c1-6-18-43(19-7-1)50-28-16-30-53(38-50)58-42-57(64-63(65-58)54-31-17-29-51(39-54)44-20-8-2-9-21-44)46-34-32-45(33-35-46)52-36-37-56-55(40-52)41-59(47-22-10-3-11-23-47)67-62(56)60(48-24-12-4-13-25-48)61(66-67)49-26-14-5-15-27-49/h1-42H.
What are the key properties of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-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 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).