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

C64H40N6 — CID 90086780

IUPAC5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline
SMILESc1ccc2c(c1)nc1c3ccccc3c(-c3ccc(C(c4ccc(-c5cn6c7ccccc7nc6c6ccccc56)cc4)c4ccc(-c5cn6c7ccccc7nc6c6ccccc56)cc4)cc3)cn21
InChIInChI=1S/C64H40N6/c1-4-16-49-46(13-1)52(37-68-58-22-10-7-19-55(58)65-62(49)68)40-25-31-43(32-26-40)61(44-33-27-41(28-34-44)53-38-69-59-23-11-8-20-56(59)66-63(69)50-17-5-2-14-47(50)53)45-35-29-42(30-36-45)54-39-70-60-24-12-9-21-57(60)67-64(70)51-18-6-3-15-48(51)54/h1-39,61H
InChIKeyPANMIUVPFONEGT-UHFFFAOYSA-N
MW893.07 g/mol
LogP15.73
Rot. Bonds6

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

5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline (PubChem CID 90086780) has the molecular formula C64H40N6 and a molecular weight of 893.07 g/mol. Its IUPAC name is 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline
PubChem CID90086780
Molecular FormulaC64H40N6
Molecular Weight893.07 g/mol
Exact Mass892.33
IUPAC Name5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline
SMILESc1ccc2c(c1)nc1c3ccccc3c(-c3ccc(C(c4ccc(-c5cn6c7ccccc7nc6c6ccccc56)cc4)c4ccc(-c5cn6c7ccccc7nc6c6ccccc56)cc4)cc3)cn21
InChIInChI=1S/C64H40N6/c1-4-16-49-46(13-1)52(37-68-58-22-10-7-19-55(58)65-62(49)68)40-25-31-43(32-26-40)61(44-33-27-41(28-34-44)53-38-69-59-23-11-8-20-56(59)66-63(69)50-17-5-2-14-47(50)53)45-35-29-42(30-36-45)54-39-70-60-24-12-9-21-57(60)67-64(70)51-18-6-3-15-48(51)54/h1-39,61H
InChIKeyPANMIUVPFONEGT-UHFFFAOYSA-N
XLogP15.73
TPSA51.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.07
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline with MolForge

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Related Compounds

FK-739
CID 23668568
7-(4-{[4-(6-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)-6-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 11670972
3-[cis-3-(4-Methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 16214946
6-(4-Benzylpiperazino)pyrido(3,2-e)pyrrolo(1,2-a)pyrazine
CID 9841032
4-(4-((2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl)methyl)phenyl)-3-(2H-tetrazol-5-yl)quinoline
CID 10344235
11-((Pyridin-2-ylmethyl)amino)-7,8,9,10-tetrahydrobenzo[4,5]imidazo[1,2-b]isoquinoline-6-carbonitrile
CID 3159268
5-benzyl-6-pyridin-2-yl-6H-benzimidazolo[1,2-c]quinazoline
CID 3361555
2-(4-Methylphenyl)-3-(piperidin-1-ylmethyl)imidazo[2,1-a]isoquinoline
CID 16188807
9-[[4-[2-[4-[(4-Pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
CID 57396996
9-[[4-[4-[4-[(4-Pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide
CID 57398746
9-[[4-[4-[(4-Pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide
CID 57400415
10-Phenyl-7,8-dihydroimidazo[1,2-a][1,10]phenanthroline
CID 4414550

Frequently Asked Questions

What is the IUPAC name of 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline?
The IUPAC name of 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline (CID 90086780) is 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline.
What is the SMILES notation for 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline?
The canonical SMILES for 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline is c1ccc2c(c1)nc1c3ccccc3c(-c3ccc(C(c4ccc(-c5cn6c7ccccc7nc6c6ccccc56)cc4)c4ccc(-c5cn6c7ccccc7nc6c6ccccc56)cc4)cc3)cn21.
What is the InChIKey of 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline?
The InChIKey is PANMIUVPFONEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N6/c1-4-16-49-46(13-1)52(37-68-58-22-10-7-19-55(58)65-62(49)68)40-25-31-43(32-26-40)61(44-33-27-41(28-34-44)53-38-69-59-23-11-8-20-56(59)66-63(69)50-17-5-2-14-47(50)53)45-35-29-42(30-36-45)54-39-70-60-24-12-9-21-57(60)67-64(70)51-18-6-3-15-48(51)54/h1-39,61H.
What are the key properties of 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline?
5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline has a molecular weight of 893.07 g/mol, XLogP of 15.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[bis[4-(benzimidazolo[2,1-a]isoquinolin-5-yl)phenyl]methyl]phenyl]benzimidazolo[2,1-a]isoquinoline is sourced from PubChem (CID 90086780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).