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

C64H40N4 — CID 155029467

IUPAC1,5-diphenyl-6-[4-[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(-c3ccc(-c4c(-c5ccccc5)n5ncc(-c6ccccc6)c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C64H40N4/c1-4-18-41(19-5-1)53-40-65-68-61(44-22-8-3-9-23-44)60(51-27-10-11-28-52(51)62(53)68)43-32-34-45(35-33-43)63-66-58(42-20-6-2-7-21-42)39-59(67-63)46-36-37-50-49-26-14-17-31-56(49)64(57(50)38-46)54-29-15-12-24-47(54)48-25-13-16-30-55(48)64/h1-40H
InChIKeyPAYCQSMJXLFACI-UHFFFAOYSA-N
MW865.05 g/mol
LogP15.62
Rot. Bonds6

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

1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline (PubChem CID 155029467) has the molecular formula C64H40N4 and a molecular weight of 865.05 g/mol. Its IUPAC name is 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
PubChem CID155029467
Molecular FormulaC64H40N4
Molecular Weight865.05 g/mol
Exact Mass864.33
IUPAC Name1,5-diphenyl-6-[4-[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(-c3ccc(-c4c(-c5ccccc5)n5ncc(-c6ccccc6)c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C64H40N4/c1-4-18-41(19-5-1)53-40-65-68-61(44-22-8-3-9-23-44)60(51-27-10-11-28-52(51)62(53)68)43-32-34-45(35-33-43)63-66-58(42-20-6-2-7-21-42)39-59(67-63)46-36-37-50-49-26-14-17-31-56(49)64(57(50)38-46)54-29-15-12-24-47(54)48-25-13-16-30-55(48)64/h1-40H
InChIKeyPAYCQSMJXLFACI-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

1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155159569
1,5-diphenyl-6-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155159633
6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 155158955
1,5-diphenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 155159034
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
2,4-diphenyl-6-(3-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylphenyl)pyrimidine
CID 155123113
2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 155159026
2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 146577084
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,5-diphenyl-2-(4-phenylphenyl)pyrazolo[5,1-a]isoquinoline
CID 155159008
4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 130261218

Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline (CID 155029467) is 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1,5-diphenyl-6-[4-[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(-c3ccc(-c4c(-c5ccccc5)n5ncc(-c6ccccc6)c5c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
The InChIKey is PAYCQSMJXLFACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4/c1-4-18-41(19-5-1)53-40-65-68-61(44-22-8-3-9-23-44)60(51-27-10-11-28-52(51)62(53)68)43-32-34-45(35-33-43)63-66-58(42-20-6-2-7-21-42)39-59(67-63)46-36-37-50-49-26-14-17-31-56(49)64(57(50)38-46)54-29-15-12-24-47(54)48-25-13-16-30-55(48)64/h1-40H.
What are the key properties of 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline?
1,5-diphenyl-6-[4-[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 1,5-diphenyl-6-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 155029467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).