1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline

C57H37N5 — CID 164927869

IUPAC1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C57H37N5/c1-4-17-38(18-5-1)49-37-50(59-57(58-49)41-31-33-45(34-32-41)61-51-29-14-12-27-47(51)48-28-13-15-30-52(48)61)43-24-16-25-44(35-43)54-55(40-21-8-3-9-22-40)60-62-53(39-19-6-2-7-20-39)36-42-23-10-11-26-46(42)56(54)62/h1-37H
InChIKeyKJLFVNSFQMJCAJ-UHFFFAOYSA-N
MW791.96 g/mol
LogP14.38
Rot. Bonds7

About 1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline

1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164927869) has the molecular formula C57H37N5 and a molecular weight of 791.96 g/mol. Its IUPAC name is 1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164927869
Molecular FormulaC57H37N5
Molecular Weight791.96 g/mol
Exact Mass791.30
IUPAC Name1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1
InChIInChI=1S/C57H37N5/c1-4-17-38(18-5-1)49-37-50(59-57(58-49)41-31-33-45(34-32-41)61-51-29-14-12-27-47(51)48-28-13-15-30-52(48)61)43-24-16-25-44(35-43)54-55(40-21-8-3-9-22-40)60-62-53(39-19-6-2-7-20-39)36-42-23-10-11-26-46(42)56(54)62/h1-37H
InChIKeyKJLFVNSFQMJCAJ-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-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928033
9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328561
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-[6-phenyl-2-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928190
8-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328822
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-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928265
2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928270
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
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
1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928053

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 164927869) is 1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3cccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)n2)cc1.
What is the InChIKey of 1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is KJLFVNSFQMJCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N5/c1-4-17-38(18-5-1)49-37-50(59-57(58-49)41-31-33-45(34-32-41)61-51-29-14-12-27-47(51)48-28-13-15-30-52(48)61)43-24-16-25-44(35-43)54-55(40-21-8-3-9-22-40)60-62-53(39-19-6-2-7-20-39)36-42-23-10-11-26-46(42)56(54)62/h1-37H.
What are the key properties of 1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[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 1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164927869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).