1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline

C57H37N5 — CID 164928033

IUPAC1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3cccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)c3)cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C57H37N5/c1-5-18-38(19-6-1)54-55(39-20-7-2-8-21-39)60-62-53(36-41-24-13-14-29-46(41)56(54)62)44-26-17-25-42(34-44)49-37-50(59-57(58-49)40-22-9-3-10-23-40)43-32-33-52-48(35-43)47-30-15-16-31-51(47)61(52)45-27-11-4-12-28-45/h1-37H
InChIKeyLQNIBEIBHSJKQI-UHFFFAOYSA-N
MW791.96 g/mol
LogP14.38
Rot. Bonds7

About 1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline

1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline (PubChem CID 164928033) has the molecular formula C57H37N5 and a molecular weight of 791.96 g/mol. Its IUPAC name is 1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
PubChem CID164928033
Molecular FormulaC57H37N5
Molecular Weight791.96 g/mol
Exact Mass791.30
IUPAC Name1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3cccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)c3)cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C57H37N5/c1-5-18-38(19-6-1)54-55(39-20-7-2-8-21-39)60-62-53(36-41-24-13-14-29-46(41)56(54)62)44-26-17-25-42(34-44)49-37-50(59-57(58-49)40-22-9-3-10-23-40)43-32-33-52-48(35-43)47-30-15-16-31-51(47)61(52)45-27-11-4-12-28-45/h1-37H
InChIKeyLQNIBEIBHSJKQI-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

1,5-diphenyl-2-[3-[6-phenyl-2-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928190
1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927869
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-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928198
9-[3-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328561
1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928053
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
9-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328756
8-[6-(4-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328822
2,5-diphenyl-1-[4-[4-phenyl-6-(9-phenylcarbazol-4-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928270
10-[2-[4-(2,5-diphenylpyrazolo[5,1-a]isoquinolin-1-yl)phenyl]-6-phenylpyrimidin-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 164927837
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline (CID 164928033) is 1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3cccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)c3)cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1.
What is the InChIKey of 1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The InChIKey is LQNIBEIBHSJKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N5/c1-5-18-38(19-6-1)54-55(39-20-7-2-8-21-39)60-62-53(36-41-24-13-14-29-46(41)56(54)62)44-26-17-25-42(34-44)49-37-50(59-57(58-49)40-22-9-3-10-23-40)43-32-33-52-48(35-43)47-30-15-16-31-51(47)61(52)45-27-11-4-12-28-45/h1-37H.
What are the key properties of 1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-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 1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164928033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).