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

C48H27N9 — CID 90086773

IUPAC5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline
SMILESc1ccc2c(c1)nc1c3ccccc3c(-c3nc(-c4cn5c6ccccc6nc5c5ccccc45)nc(-c4cn5c6ccccc6nc5c5ccccc45)n3)cn21
InChIInChI=1S/C48H27N9/c1-4-16-31-28(13-1)34(25-55-40-22-10-7-19-37(40)49-46(31)55)43-52-44(35-26-56-41-23-11-8-20-38(41)50-47(56)32-17-5-2-14-29(32)35)54-45(53-43)36-27-57-42-24-12-9-21-39(42)51-48(57)33-18-6-3-15-30(33)36/h1-27H
InChIKeyQSDCFLHIBANSKQ-UHFFFAOYSA-N
MW729.81 g/mol
LogP10.73
Rot. Bonds3

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

5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline (PubChem CID 90086773) has the molecular formula C48H27N9 and a molecular weight of 729.81 g/mol. Its IUPAC name is 5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline
PubChem CID90086773
Molecular FormulaC48H27N9
Molecular Weight729.81 g/mol
Exact Mass729.24
IUPAC Name5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline
SMILESc1ccc2c(c1)nc1c3ccccc3c(-c3nc(-c4cn5c6ccccc6nc5c5ccccc45)nc(-c4cn5c6ccccc6nc5c5ccccc45)n3)cn21
InChIInChI=1S/C48H27N9/c1-4-16-31-28(13-1)34(25-55-40-22-10-7-19-37(40)49-46(31)55)43-52-44(35-26-56-41-23-11-8-20-38(41)50-47(56)32-17-5-2-14-29(32)35)54-45(53-43)36-27-57-42-24-12-9-21-39(42)51-48(57)33-18-6-3-15-30(33)36/h1-27H
InChIKeyQSDCFLHIBANSKQ-UHFFFAOYSA-N
XLogP10.73
TPSA90.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.81
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline?
The IUPAC name of 5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline (CID 90086773) is 5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline.
What is the SMILES notation for 5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline?
The canonical SMILES for 5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline is c1ccc2c(c1)nc1c3ccccc3c(-c3nc(-c4cn5c6ccccc6nc5c5ccccc45)nc(-c4cn5c6ccccc6nc5c5ccccc45)n3)cn21.
What is the InChIKey of 5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline?
The InChIKey is QSDCFLHIBANSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N9/c1-4-16-31-28(13-1)34(25-55-40-22-10-7-19-37(40)49-46(31)55)43-52-44(35-26-56-41-23-11-8-20-38(41)50-47(56)32-17-5-2-14-29(32)35)54-45(53-43)36-27-57-42-24-12-9-21-39(42)51-48(57)33-18-6-3-15-30(33)36/h1-27H.
What are the key properties of 5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline?
5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline has a molecular weight of 729.81 g/mol, XLogP of 10.73, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-1,3,5-triazin-2-yl]benzimidazolo[2,1-a]isoquinoline is sourced from PubChem (CID 90086773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).