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

C50H29N7 — CID 90086771

IUPAC5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline
SMILESc1ccc2c(c1)nc1c3ccccc3c(-c3cc(-c4cn5c6ccccc6nc5c5ccccc45)nc(-c4cn5c6ccccc6nc5c5ccccc45)c3)cn21
InChIInChI=1S/C50H29N7/c1-4-16-34-31(13-1)37(27-55-45-22-10-7-19-40(45)52-48(34)55)30-25-43(38-28-56-46-23-11-8-20-41(46)53-49(56)35-17-5-2-14-32(35)38)51-44(26-30)39-29-57-47-24-12-9-21-42(47)54-50(57)36-18-6-3-15-33(36)39/h1-29H
InChIKeyMDUPIENFYZOXIL-UHFFFAOYSA-N
MW727.83 g/mol
LogP11.94
Rot. Bonds3

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

5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline (PubChem CID 90086771) has the molecular formula C50H29N7 and a molecular weight of 727.83 g/mol. Its IUPAC name is 5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline
PubChem CID90086771
Molecular FormulaC50H29N7
Molecular Weight727.83 g/mol
Exact Mass727.25
IUPAC Name5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline
SMILESc1ccc2c(c1)nc1c3ccccc3c(-c3cc(-c4cn5c6ccccc6nc5c5ccccc45)nc(-c4cn5c6ccccc6nc5c5ccccc45)c3)cn21
InChIInChI=1S/C50H29N7/c1-4-16-34-31(13-1)37(27-55-45-22-10-7-19-40(45)52-48(34)55)30-25-43(38-28-56-46-23-11-8-20-41(46)53-49(56)35-17-5-2-14-32(35)38)51-44(26-30)39-29-57-47-24-12-9-21-42(47)54-50(57)36-18-6-3-15-33(36)39/h1-29H
InChIKeyMDUPIENFYZOXIL-UHFFFAOYSA-N
XLogP11.94
TPSA64.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.83
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline?
The IUPAC name of 5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline (CID 90086771) is 5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline.
What is the SMILES notation for 5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline?
The canonical SMILES for 5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline is c1ccc2c(c1)nc1c3ccccc3c(-c3cc(-c4cn5c6ccccc6nc5c5ccccc45)nc(-c4cn5c6ccccc6nc5c5ccccc45)c3)cn21.
What is the InChIKey of 5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline?
The InChIKey is MDUPIENFYZOXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N7/c1-4-16-34-31(13-1)37(27-55-45-22-10-7-19-40(45)52-48(34)55)30-25-43(38-28-56-46-23-11-8-20-41(46)53-49(56)35-17-5-2-14-32(35)38)51-44(26-30)39-29-57-47-24-12-9-21-42(47)54-50(57)36-18-6-3-15-33(36)39/h1-29H.
What are the key properties of 5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline?
5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline has a molecular weight of 727.83 g/mol, XLogP of 11.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(benzimidazolo[2,1-a]isoquinolin-5-yl)-4-pyridinyl]benzimidazolo[2,1-a]isoquinoline is sourced from PubChem (CID 90086771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).