5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole

C43H25N11 — CID 135248633

IUPAC5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
SMILESc1ccc2c(c1)nc1n(-c3cc(-n4c5ccccc5n5c6ccccc6nc45)nc(-n4c5ccccc5n5c6ccccc6nc45)n3)c3ccccc3n21
InChIInChI=1S/C43H25N11/c1-4-16-29-26(13-1)44-41-49(29)32-19-7-10-22-35(32)52(41)38-25-39(53-36-23-11-8-20-33(36)50-30-17-5-2-14-27(30)45-42(50)53)48-40(47-38)54-37-24-12-9-21-34(37)51-31-18-6-3-15-28(31)46-43(51)54/h1-25H
InChIKeyQXCAQCAUVHKSFI-UHFFFAOYSA-N
MW695.75 g/mol
LogP8.71
Rot. Bonds3

About 5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole

5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 135248633) has the molecular formula C43H25N11 and a molecular weight of 695.75 g/mol. Its IUPAC name is 5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
PubChem CID135248633
Molecular FormulaC43H25N11
Molecular Weight695.75 g/mol
Exact Mass695.23
IUPAC Name5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
SMILESc1ccc2c(c1)nc1n(-c3cc(-n4c5ccccc5n5c6ccccc6nc45)nc(-n4c5ccccc5n5c6ccccc6nc45)n3)c3ccccc3n21
InChIInChI=1S/C43H25N11/c1-4-16-29-26(13-1)44-41-49(29)32-19-7-10-22-35(32)52(41)38-25-39(53-36-23-11-8-20-33(36)50-30-17-5-2-14-27(30)45-42(50)53)48-40(47-38)54-37-24-12-9-21-34(37)51-31-18-6-3-15-28(31)46-43(51)54/h1-25H
InChIKeyQXCAQCAUVHKSFI-UHFFFAOYSA-N
XLogP8.71
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole (CID 135248633) is 5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole is c1ccc2c(c1)nc1n(-c3cc(-n4c5ccccc5n5c6ccccc6nc45)nc(-n4c5ccccc5n5c6ccccc6nc45)n3)c3ccccc3n21.
What is the InChIKey of 5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is QXCAQCAUVHKSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N11/c1-4-16-29-26(13-1)44-41-49(29)32-19-7-10-22-35(32)52(41)38-25-39(53-36-23-11-8-20-33(36)50-30-17-5-2-14-27(30)45-42(50)53)48-40(47-38)54-37-24-12-9-21-34(37)51-31-18-6-3-15-28(31)46-43(51)54/h1-25H.
What are the key properties of 5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole?
5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 695.75 g/mol, XLogP of 8.71, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 135248633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).