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

C64H40N4 — CID 164928275

IUPAC1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3cccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)c3)n2)cc1
InChIInChI=1S/C64H40N4/c1-4-19-41(20-5-1)57-40-58(45-35-36-52-51-31-14-17-34-55(51)64(56(52)38-45)53-32-15-12-29-49(53)50-30-13-16-33-54(50)64)66-63(65-57)47-27-18-26-46(37-47)59-39-44-25-10-11-28-48(44)62-60(42-21-6-2-7-22-42)61(67-68(59)62)43-23-8-3-9-24-43/h1-40H
InChIKeyKVVLOPXASJJDFE-UHFFFAOYSA-N
MW865.05 g/mol
LogP15.62
Rot. Bonds6

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

1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline (PubChem CID 164928275) has the molecular formula C64H40N4 and a molecular weight of 865.05 g/mol. Its IUPAC name is 1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
PubChem CID164928275
Molecular FormulaC64H40N4
Molecular Weight865.05 g/mol
Exact Mass864.33
IUPAC Name1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3cccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)c3)n2)cc1
InChIInChI=1S/C64H40N4/c1-4-19-41(20-5-1)57-40-58(45-35-36-52-51-31-14-17-34-55(51)64(56(52)38-45)53-32-15-12-29-49(53)50-30-13-16-33-54(50)64)66-63(65-57)47-27-18-26-46(37-47)59-39-44-25-10-11-28-48(44)62-60(42-21-6-2-7-22-42)61(67-68(59)62)43-23-8-3-9-24-43/h1-40H
InChIKeyKVVLOPXASJJDFE-UHFFFAOYSA-N
XLogP15.62
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.05
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927854
1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928107
5-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928282
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
1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927902
2-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927779
1-[3-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927974
5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927765
1,2-diphenyl-5-[3-[2-phenyl-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 164928033
1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927869
2-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928198

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline (CID 164928275) is 1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline is c1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3cccc(-c4cc5ccccc5c5c(-c6ccccc6)c(-c6ccccc6)nn45)c3)n2)cc1.
What is the InChIKey of 1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The InChIKey is KVVLOPXASJJDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4/c1-4-19-41(20-5-1)57-40-58(45-35-36-52-51-31-14-17-34-55(51)64(56(52)38-45)53-32-15-12-29-49(53)50-30-13-16-33-54(50)64)66-63(65-57)47-27-18-26-46(37-47)59-39-44-25-10-11-28-48(44)62-60(42-21-6-2-7-22-42)61(67-68(59)62)43-23-8-3-9-24-43/h1-40H.
What are the key properties of 1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline has a molecular weight of 865.05 g/mol, XLogP of 15.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164928275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).