6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline

C49H31N7 — CID 118582424

IUPAC6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccn5)c4)cc(-c4nc(-c5ccc6cnccc6c5)nc(-c5ccc6cnccc6c5)n4)c3)c2)nc1
InChIInChI=1S/C49H31N7/c1-3-19-52-45(11-1)36-9-5-7-32(23-36)42-27-43(33-8-6-10-37(24-33)46-12-2-4-20-53-46)29-44(28-42)49-55-47(38-13-15-40-30-50-21-17-34(40)25-38)54-48(56-49)39-14-16-41-31-51-22-18-35(41)26-39/h1-31H
InChIKeyLZGXOZNCZOIEHA-UHFFFAOYSA-N
MW717.84 g/mol
LogP11.43
Rot. Bonds7

About 6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline

6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline (PubChem CID 118582424) has the molecular formula C49H31N7 and a molecular weight of 717.84 g/mol. Its IUPAC name is 6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline.

Molecular Properties

Compound Name6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline
PubChem CID118582424
Molecular FormulaC49H31N7
Molecular Weight717.84 g/mol
Exact Mass717.26
IUPAC Name6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccn5)c4)cc(-c4nc(-c5ccc6cnccc6c5)nc(-c5ccc6cnccc6c5)n4)c3)c2)nc1
InChIInChI=1S/C49H31N7/c1-3-19-52-45(11-1)36-9-5-7-32(23-36)42-27-43(33-8-6-10-37(24-33)46-12-2-4-20-53-46)29-44(28-42)49-55-47(38-13-15-40-30-50-21-17-34(40)25-38)54-48(56-49)39-14-16-41-31-51-22-18-35(41)26-39/h1-31H
InChIKeyLZGXOZNCZOIEHA-UHFFFAOYSA-N
XLogP11.43
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.84
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline?
The IUPAC name of 6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline (CID 118582424) is 6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline.
What is the SMILES notation for 6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline?
The canonical SMILES for 6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccn5)c4)cc(-c4nc(-c5ccc6cnccc6c5)nc(-c5ccc6cnccc6c5)n4)c3)c2)nc1.
What is the InChIKey of 6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline?
The InChIKey is LZGXOZNCZOIEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N7/c1-3-19-52-45(11-1)36-9-5-7-32(23-36)42-27-43(33-8-6-10-37(24-33)46-12-2-4-20-53-46)29-44(28-42)49-55-47(38-13-15-40-30-50-21-17-34(40)25-38)54-48(56-49)39-14-16-41-31-51-22-18-35(41)26-39/h1-31H.
What are the key properties of 6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline?
6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline has a molecular weight of 717.84 g/mol, XLogP of 11.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-6-isoquinolin-6-yl-1,3,5-triazin-2-yl]isoquinoline is sourced from PubChem (CID 118582424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).