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

C64H42N4 — CID 164928107

IUPAC1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
InChIInChI=1S/C64H42N4/c1-6-20-44(21-7-1)59-41-48-26-16-17-31-52(48)62-60(61(67-68(59)62)46-22-8-2-9-23-46)45-36-34-43(35-37-45)57-42-58(66-63(65-57)47-24-10-3-11-25-47)49-38-39-54-53-32-18-19-33-55(53)64(56(54)40-49,50-27-12-4-13-28-50)51-29-14-5-15-30-51/h1-42H
InChIKeyFXUHMDMQBIPFCQ-UHFFFAOYSA-N
MW867.07 g/mol
LogP15.64
Rot. Bonds8

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

1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 164928107) has the molecular formula C64H42N4 and a molecular weight of 867.07 g/mol. Its IUPAC name is 1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
PubChem CID164928107
Molecular FormulaC64H42N4
Molecular Weight867.07 g/mol
Exact Mass866.34
IUPAC Name1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
InChIInChI=1S/C64H42N4/c1-6-20-44(21-7-1)59-41-48-26-16-17-31-52(48)62-60(61(67-68(59)62)46-22-8-2-9-23-46)45-36-34-43(35-37-45)57-42-58(66-63(65-57)47-24-10-3-11-25-47)49-38-39-54-53-32-18-19-33-55(53)64(56(54)40-49,50-27-12-4-13-28-50)51-29-14-5-15-30-51/h1-42H
InChIKeyFXUHMDMQBIPFCQ-UHFFFAOYSA-N
XLogP15.64
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.07
LogP ≤ 515.64
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
5-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-1,2-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927854
N-(9,9-diphenylfluoren-2-yl)-N-naphthalen-1-yl-1,2,5-triphenylpyrazolo[5,1-a]isoquinolin-9-amine
CID 167353026
4-(9,9-diphenylfluoren-2-yl)-6-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777762
2-[4-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928198
1-[4-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927902
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
CID 167328582
1-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927986
1-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164928011
N-[4-(1-methyl-5-phenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90297226
1-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 164927869
4-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 121450608

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline (CID 164928107) is 1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4c(-c5ccccc5)nn5c(-c6ccccc6)cc6ccccc6c45)cc3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1.
What is the InChIKey of 1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is FXUHMDMQBIPFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N4/c1-6-20-44(21-7-1)59-41-48-26-16-17-31-52(48)62-60(61(67-68(59)62)46-22-8-2-9-23-46)45-36-34-43(35-37-45)57-42-58(66-63(65-57)47-24-10-3-11-25-47)49-38-39-54-53-32-18-19-33-55(53)64(56(54)40-49,50-27-12-4-13-28-50)51-29-14-5-15-30-51/h1-42H.
What are the key properties of 1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline?
1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 867.07 g/mol, XLogP of 15.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2,5-diphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 164928107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).