5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene

C86H71N5O3 — CID 162116737

IUPAC5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene
SMILESCc1ccc2c(c1)oc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1ccccc1.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2n2c3ccccc3nc12
InChIInChI=1S/C14H11N3.2C13H11N.3C13H10O.C7H8/c1-16-12-8-4-5-9-13(12)17-11-7-3-2-6-10(11)15-14(16)17;2*1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-7-5-3-2-4-6-7/h2-9H,1H3;2*2-9H,1H3;3*2-8H,1H3;2-6H,1H3
InChIKeyZGWDGYUBJJVAAO-UHFFFAOYSA-N
MW1222.55 g/mol
LogP23.32
Rot. Bonds

About 5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene

5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene (PubChem CID 162116737) has the molecular formula C86H71N5O3 and a molecular weight of 1222.55 g/mol. Its IUPAC name is 5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene.

Molecular Properties

Compound Name5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene
PubChem CID162116737
Molecular FormulaC86H71N5O3
Molecular Weight1222.55 g/mol
Exact Mass1221.56
IUPAC Name5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene
SMILESCc1ccc2c(c1)oc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1ccccc1.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2n2c3ccccc3nc12
InChIInChI=1S/C14H11N3.2C13H11N.3C13H10O.C7H8/c1-16-12-8-4-5-9-13(12)17-11-7-3-2-6-10(11)15-14(16)17;2*1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-7-5-3-2-4-6-7/h2-9H,1H3;2*2-9H,1H3;3*2-8H,1H3;2-6H,1H3
InChIKeyZGWDGYUBJJVAAO-UHFFFAOYSA-N
XLogP23.32
TPSA71.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001222.55
LogP ≤ 523.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-dibenzofuran-4-yl-5-methylbenzimidazolo[1,2-a]benzimidazole;2-methyldibenzofuran;4-methyldibenzofuran;5-(8-methyldibenzofuran-2-yl)benzimidazolo[1,2-a]benzimidazole;5-(3-methylphenyl)benzimidazolo[1,2-a]benzimidazole;9-(3-methylphenyl)carbazole
CID 157476739
2-methyl-7-(6-methyldibenzofuran-3-yl)dibenzofuran
CID 139460855
1-methyldibenzofuran;2-methyldibenzofuran;4-methyldibenzofuran
CID 158243493
1,6-dimethyldibenzofuran;1,7-dimethyldibenzofuran;2,7-dimethyldibenzofuran;3,6-dimethyldibenzofuran;3,7-dimethyldibenzofuran;4,6-dimethyldibenzofuran;3-methyl-9-(2-methylphenyl)carbazole
CID 160915463
5-(4-methyldibenzofuran-2-yl)benzimidazolo[1,2-a]benzimidazole;5-(6-methyldibenzofuran-2-yl)benzimidazolo[1,2-a]benzimidazole;5-(8-methyldibenzofuran-4-yl)benzimidazolo[1,2-a]benzimidazole;9-(2-methyldibenzofuran-4-yl)carbazole;9-(4-methyldibenzofuran-2-yl)carbazole;9-(8-methyldibenzofuran-4-yl)carbazole
CID 161427199
bis(1-methyldibenzofuran);bis(2-methyldibenzofuran);3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;toluene
CID 158769902
3-carbazol-9-yl-5-(8-methyldibenzofuran-2-yl)benzimidazolo[1,2-a]benzimidazole
CID 118243470
5-methyl-2-(3-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 123753360
bis((Z)-but-2-ene);ethane;4-methyldibenzofuran;2-methyl-9-(2-phenylquinazolin-4-yl)carbazole
CID 144884346
9-methylcarbazole;2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 162012575
3,6-dimethyldibenzofuran;ethane
CID 142097287
1-methyl-7-phenyldibenzofuran;1-methyl-8-phenyldibenzofuran;2-methyl-8-phenyldibenzofuran;6-methyl-1-phenyldibenzofuran;6-methyl-2-phenyldibenzofuran;7-methyl-2-phenyldibenzofuran
CID 158698987

Frequently Asked Questions

What is the IUPAC name of 5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene?
The IUPAC name of 5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene (CID 162116737) is 5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene.
What is the SMILES notation for 5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene?
The canonical SMILES for 5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene is Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1ccccc1.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2c2ccccc21.Cn1c2ccccc2n2c3ccccc3nc12.
What is the InChIKey of 5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene?
The InChIKey is ZGWDGYUBJJVAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3.2C13H11N.3C13H10O.C7H8/c1-16-12-8-4-5-9-13(12)17-11-7-3-2-6-10(11)15-14(16)17;2*1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-7-5-3-2-4-6-7/h2-9H,1H3;2*2-9H,1H3;3*2-8H,1H3;2-6H,1H3.
What are the key properties of 5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene?
5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene has a molecular weight of 1222.55 g/mol, XLogP of 23.32, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzimidazolo[1,2-a]benzimidazole;bis(9-methylcarbazole);2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;toluene is sourced from PubChem (CID 162116737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).