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

C49H31N7 — CID 118582395

IUPAC3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4cc(-c5cc6ccccc6cn5)cc(-c5cc6ccccc6cn5)c4)n3)cn2)cc1
InChIInChI=1S/C49H31N7/c1-3-11-32(12-4-1)43-21-19-38(30-50-43)47-54-48(39-20-22-44(51-31-39)33-13-5-2-6-14-33)56-49(55-47)42-24-40(45-26-34-15-7-9-17-36(34)28-52-45)23-41(25-42)46-27-35-16-8-10-18-37(35)29-53-46/h1-31H
InChIKeyWCRKZSBENYRVAA-UHFFFAOYSA-N
MW717.84 g/mol
LogP11.43
Rot. Bonds7

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

3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline (PubChem CID 118582395) has the molecular formula C49H31N7 and a molecular weight of 717.84 g/mol. Its IUPAC name is 3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline.

Molecular Properties

Compound Name3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
PubChem CID118582395
Molecular FormulaC49H31N7
Molecular Weight717.84 g/mol
Exact Mass717.26
IUPAC Name3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4cc(-c5cc6ccccc6cn5)cc(-c5cc6ccccc6cn5)c4)n3)cn2)cc1
InChIInChI=1S/C49H31N7/c1-3-11-32(12-4-1)43-21-19-38(30-50-43)47-54-48(39-20-22-44(51-31-39)33-13-5-2-6-14-33)56-49(55-47)42-24-40(45-26-34-15-7-9-17-36(34)28-52-45)23-41(25-42)46-27-35-16-8-10-18-37(35)29-53-46/h1-31H
InChIKeyWCRKZSBENYRVAA-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 3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
The IUPAC name of 3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline (CID 118582395) is 3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline.
What is the SMILES notation for 3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
The canonical SMILES for 3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4cc(-c5cc6ccccc6cn5)cc(-c5cc6ccccc6cn5)c4)n3)cn2)cc1.
What is the InChIKey of 3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
The InChIKey is WCRKZSBENYRVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N7/c1-3-11-32(12-4-1)43-21-19-38(30-50-43)47-54-48(39-20-22-44(51-31-39)33-13-5-2-6-14-33)56-49(55-47)42-24-40(45-26-34-15-7-9-17-36(34)28-52-45)23-41(25-42)46-27-35-16-8-10-18-37(35)29-53-46/h1-31H.
What are the key properties of 3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]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 3-[3-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline is sourced from PubChem (CID 118582395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).