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

C54H38N4 — CID 164927854

IUPAC5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cc6ccccc6c6c(-c7ccccc7)c(-c7ccccc7)nn56)c4)n3)cc21
InChIInChI=1S/C54H38N4/c1-54(2)45-28-15-14-27-43(45)44-30-29-39(32-46(44)54)48-34-47(35-17-6-3-7-18-35)55-53(56-48)41-25-16-24-40(31-41)49-33-38-23-12-13-26-42(38)52-50(36-19-8-4-9-20-36)51(57-58(49)52)37-21-10-5-11-22-37/h3-34H,1-2H3
InChIKeyGXMSPWXNXKQOFL-UHFFFAOYSA-N
MW742.93 g/mol
LogP13.59
Rot. Bonds6

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

5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164927854) has the molecular formula C54H38N4 and a molecular weight of 742.93 g/mol. Its IUPAC name is 5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164927854
Molecular FormulaC54H38N4
Molecular Weight742.93 g/mol
Exact Mass742.31
IUPAC Name5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cc6ccccc6c6c(-c7ccccc7)c(-c7ccccc7)nn56)c4)n3)cc21
InChIInChI=1S/C54H38N4/c1-54(2)45-28-15-14-27-43(45)44-30-29-39(32-46(44)54)48-34-47(35-17-6-3-7-18-35)55-53(56-48)41-25-16-24-40(31-41)49-33-38-23-12-13-26-42(38)52-50(36-19-8-4-9-20-36)51(57-58(49)52)37-21-10-5-11-22-37/h3-34H,1-2H3
InChIKeyGXMSPWXNXKQOFL-UHFFFAOYSA-N
XLogP13.59
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928107
2,5-diphenyl-1-[3-(6-phenyl-2-triphenylen-2-ylpyrimidin-4-yl)phenyl]pyrazolo[5,1-a]isoquinoline
CID 164927762
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
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450777
5-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927765
4-[4-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168776847

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline (CID 164927854) is 5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cc6ccccc6c6c(-c7ccccc7)c(-c7ccccc7)nn56)c4)n3)cc21.
What is the InChIKey of 5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is GXMSPWXNXKQOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4/c1-54(2)45-28-15-14-27-43(45)44-30-29-39(32-46(44)54)48-34-47(35-17-6-3-7-18-35)55-53(56-48)41-25-16-24-40(31-41)49-33-38-23-12-13-26-42(38)52-50(36-19-8-4-9-20-36)51(57-58(49)52)37-21-10-5-11-22-37/h3-34H,1-2H3.
What are the key properties of 5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline?
5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 742.93 g/mol, XLogP of 13.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164927854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).