2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline

C57H37N5 — CID 164928270

IUPAC2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3cccc4c3c3ccccc3n4-c3ccccc3)nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C57H37N5/c1-5-18-38(19-6-1)48-37-49(46-29-17-31-51-54(46)47-28-15-16-30-50(47)61(51)44-25-11-4-12-26-44)59-57(58-48)42-34-32-40(33-35-42)53-55(41-22-9-3-10-23-41)60-62-52(39-20-7-2-8-21-39)36-43-24-13-14-27-45(43)56(53)62/h1-37H
InChIKeyDACXERJULQJNLO-UHFFFAOYSA-N
MW791.96 g/mol
LogP14.38
Rot. Bonds7

About 2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline

2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline (PubChem CID 164928270) has the molecular formula C57H37N5 and a molecular weight of 791.96 g/mol. Its IUPAC name is 2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
PubChem CID164928270
Molecular FormulaC57H37N5
Molecular Weight791.96 g/mol
Exact Mass791.30
IUPAC Name2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3cccc4c3c3ccccc3n4-c3ccccc3)nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C57H37N5/c1-5-18-38(19-6-1)48-37-49(46-29-17-31-51-54(46)47-28-15-16-30-50(47)61(51)44-25-11-4-12-26-44)59-57(58-48)42-34-32-40(33-35-42)53-55(41-22-9-3-10-23-41)60-62-52(39-20-7-2-8-21-39)36-43-24-13-14-27-45(43)56(53)62/h1-37H
InChIKeyDACXERJULQJNLO-UHFFFAOYSA-N
XLogP14.38
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.96
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928053
2-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928198
1,5-diphenyl-2-[3-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928022
1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927869
1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928033
5-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928213
1,5-diphenyl-2-[3-[6-phenyl-2-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928190
1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927902
8-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328822
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
1-[4-(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927859

Frequently Asked Questions

What is the IUPAC name of 2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline (CID 164928270) is 2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3cccc4c3c3ccccc3n4-c3ccccc3)nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)n2)cc1.
What is the InChIKey of 2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The InChIKey is DACXERJULQJNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N5/c1-5-18-38(19-6-1)48-37-49(46-29-17-31-51-54(46)47-28-15-16-30-50(47)61(51)44-25-11-4-12-26-44)59-57(58-48)42-34-32-40(33-35-42)53-55(41-22-9-3-10-23-41)60-62-52(39-20-7-2-8-21-39)36-43-24-13-14-27-45(43)56(53)62/h1-37H.
What are the key properties of 2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline has a molecular weight of 791.96 g/mol, XLogP of 14.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164928270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).