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

C49H31N7 — CID 118582367

IUPAC3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)nc(-c4cc(-c5cc6ccccc6cn5)cc(-c5cc6ccccc6cn5)c4)n3)cc2)nc1
InChIInChI=1S/C49H31N7/c1-3-11-38-30-52-45(28-36(38)9-1)40-25-41(46-29-37-10-2-4-12-39(37)31-53-46)27-42(26-40)49-55-47(34-19-15-32(16-20-34)43-13-5-7-23-50-43)54-48(56-49)35-21-17-33(18-22-35)44-14-6-8-24-51-44/h1-31H
InChIKeyQBIOIZWOPCCPCP-UHFFFAOYSA-N
MW717.84 g/mol
LogP11.43
Rot. Bonds7

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

3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline (PubChem CID 118582367) has the molecular formula C49H31N7 and a molecular weight of 717.84 g/mol. Its IUPAC name is 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline.

Molecular Properties

Compound Name3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
PubChem CID118582367
Molecular FormulaC49H31N7
Molecular Weight717.84 g/mol
Exact Mass717.26
IUPAC Name3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)nc(-c4cc(-c5cc6ccccc6cn5)cc(-c5cc6ccccc6cn5)c4)n3)cc2)nc1
InChIInChI=1S/C49H31N7/c1-3-11-38-30-52-45(28-36(38)9-1)40-25-41(46-29-37-10-2-4-12-39(37)31-53-46)27-42(26-40)49-55-47(34-19-15-32(16-20-34)43-13-5-7-23-50-43)54-48(56-49)35-21-17-33(18-22-35)44-14-6-8-24-51-44/h1-31H
InChIKeyQBIOIZWOPCCPCP-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(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
The IUPAC name of 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline (CID 118582367) is 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline.
What is the SMILES notation for 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
The canonical SMILES for 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)nc(-c4cc(-c5cc6ccccc6cn5)cc(-c5cc6ccccc6cn5)c4)n3)cc2)nc1.
What is the InChIKey of 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
The InChIKey is QBIOIZWOPCCPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N7/c1-3-11-38-30-52-45(28-36(38)9-1)40-25-41(46-29-37-10-2-4-12-39(37)31-53-46)27-42(26-40)49-55-47(34-19-15-32(16-20-34)43-13-5-7-23-50-43)54-48(56-49)35-21-17-33(18-22-35)44-14-6-8-24-51-44/h1-31H.
What are the key properties of 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
3-[3-[4,6-bis(4-pyridin-2-ylphenyl)-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(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-3-ylphenyl]isoquinoline is sourced from PubChem (CID 118582367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).