9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

C62H41N5 — CID 167328776

IUPAC9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc6cc(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c6c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C62H41N5/c1-6-18-42(19-7-1)49-28-16-30-53(38-49)61-63-60(64-62(65-61)54-31-17-29-50(39-54)43-20-8-2-9-21-43)48-34-32-44(33-35-48)51-36-37-52-41-56(45-22-10-3-11-23-45)67-59(55(52)40-51)57(46-24-12-4-13-25-46)58(66-67)47-26-14-5-15-27-47/h1-41H
InChIKeyQNJPVIIBJSNLAU-UHFFFAOYSA-N
MW856.04 g/mol
LogP15.68
Rot. Bonds9

About 9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 167328776) has the molecular formula C62H41N5 and a molecular weight of 856.04 g/mol. Its IUPAC name is 9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
PubChem CID167328776
Molecular FormulaC62H41N5
Molecular Weight856.04 g/mol
Exact Mass855.34
IUPAC Name9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc6cc(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c6c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C62H41N5/c1-6-18-42(19-7-1)49-28-16-30-53(38-49)61-63-60(64-62(65-61)54-31-17-29-50(39-54)43-20-8-2-9-21-43)48-34-32-44(33-35-48)51-36-37-52-41-56(45-22-10-3-11-23-45)67-59(55(52)40-51)57(46-24-12-4-13-25-46)58(66-67)47-26-14-5-15-27-47/h1-41H
InChIKeyQNJPVIIBJSNLAU-UHFFFAOYSA-N
XLogP15.68
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.04
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (CID 167328776) is 9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccc6cc(-c7ccccc7)n7nc(-c8ccccc8)c(-c8ccccc8)c7c6c5)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.
What is the InChIKey of 9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is QNJPVIIBJSNLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N5/c1-6-18-42(19-7-1)49-28-16-30-53(38-49)61-63-60(64-62(65-61)54-31-17-29-50(39-54)43-20-8-2-9-21-43)48-34-32-44(33-35-48)51-36-37-52-41-56(45-22-10-3-11-23-45)67-59(55(52)40-51)57(46-24-12-4-13-25-46)58(66-67)47-26-14-5-15-27-47/h1-41H.
What are the key properties of 9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 856.04 g/mol, XLogP of 15.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 167328776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).