N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine

C69H47N3 — CID 167353052

IUPACN-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4cc(-c5ccccc5)n5nc(-c6ccccc6)c(-c6ccccc6)c5c4c3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C69H47N3/c1-68(2)56-31-16-12-27-50(56)53-40-39-49(43-61(53)68)71(62-36-20-35-60-65(62)54-30-15-19-34-59(54)69(60)57-32-17-13-28-51(57)52-29-14-18-33-58(52)69)48-38-37-47-41-63(44-21-6-3-7-22-44)72-67(55(47)42-48)64(45-23-8-4-9-24-45)66(70-72)46-25-10-5-11-26-46/h3-43H,1-2H3
InChIKeyVQAYLOQEVVMLGW-UHFFFAOYSA-N
MW918.16 g/mol
LogP17.61
Rot. Bonds6

About N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine

N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine (PubChem CID 167353052) has the molecular formula C69H47N3 and a molecular weight of 918.16 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine
PubChem CID167353052
Molecular FormulaC69H47N3
Molecular Weight918.16 g/mol
Exact Mass917.38
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4cc(-c5ccccc5)n5nc(-c6ccccc6)c(-c6ccccc6)c5c4c3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C69H47N3/c1-68(2)56-31-16-12-27-50(56)53-40-39-49(43-61(53)68)71(62-36-20-35-60-65(62)54-30-15-19-34-59(54)69(60)57-32-17-13-28-51(57)52-29-14-18-33-58(52)69)48-38-37-47-41-63(44-21-6-3-7-22-44)72-67(55(47)42-48)64(45-23-8-4-9-24-45)66(70-72)46-25-10-5-11-26-46/h3-43H,1-2H3
InChIKeyVQAYLOQEVVMLGW-UHFFFAOYSA-N
XLogP17.61
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.16
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-diphenylfluoren-2-yl)-N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenylpyrazolo[5,1-a]isoquinolin-9-amine
CID 167353138
N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(2-phenylphenyl)pyrazolo[5,1-a]isoquinolin-9-amine
CID 167353087
N-(9,9-diphenylfluoren-2-yl)-N-naphthalen-1-yl-1,2,5-triphenylpyrazolo[5,1-a]isoquinolin-9-amine
CID 167353026
N-(9,9-diphenylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-1,2,5-triphenylpyrazolo[5,1-a]isoquinolin-9-amine
CID 167352912
N-[4-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90297804
N-(9,9-diphenylfluoren-4-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-8-amine
CID 167353115
N,N-bis(9,9-diphenylfluoren-4-yl)-1,2,5-triphenylpyrazolo[5,1-a]isoquinolin-8-amine
CID 167352924
N-[3-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90297637
N-(9,9-dimethylfluoren-4-yl)-N,1,2,5-tetraphenylpyrazolo[5,1-a]isoquinolin-7-amine
CID 167352964
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(1-methyl-5-phenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]fluoren-2-amine
CID 90297235
9,9-dimethyl-N-[4-(1-methyl-2-phenylpyrazolo[5,1-a]isoquinolin-5-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 90297662
9,9-dimethyl-N-[4-(1-methyl-5-phenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 90297213

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine (CID 167353052) is N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4cc(-c5ccccc5)n5nc(-c6ccccc6)c(-c6ccccc6)c5c4c3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine?
The InChIKey is VQAYLOQEVVMLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H47N3/c1-68(2)56-31-16-12-27-50(56)53-40-39-49(43-61(53)68)71(62-36-20-35-60-65(62)54-30-15-19-34-59(54)69(60)57-32-17-13-28-51(57)52-29-14-18-33-58(52)69)48-38-37-47-41-63(44-21-6-3-7-22-44)72-67(55(47)42-48)64(45-23-8-4-9-24-45)66(70-72)46-25-10-5-11-26-46/h3-43H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine?
N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine has a molecular weight of 918.16 g/mol, XLogP of 17.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-1,2,5-triphenyl-N-(9,9'-spirobi[fluorene]-4-yl)pyrazolo[5,1-a]isoquinolin-9-amine is sourced from PubChem (CID 167353052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).