bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole)

C52H52N8O2 — CID 157252523

IUPACbis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole)
SMILESCc1ccc2c(c1)OCCc1[nH]c(C)nc1-2.Cc1ccc2c(c1)OCCc1[nH]c(C)nc1-2.Cc1ccc2cc3nc(C)[nH]c3cc2c1.Cc1ccc2cc3nc(C)[nH]c3cc2c1
InChIInChI=1S/2C13H14N2O.2C13H12N2/c2*1-8-3-4-10-12(7-8)16-6-5-11-13(10)15-9(2)14-11;2*1-8-3-4-10-6-12-13(7-11(10)5-8)15-9(2)14-12/h2*3-4,7H,5-6H2,1-2H3,(H,14,15);2*3-7H,1-2H3,(H,14,15)
InChIKeyAWMSBGHZNXTVJL-UHFFFAOYSA-N
MW821.04 g/mol
LogP11.92
Rot. Bonds

About bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole)

bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole) (PubChem CID 157252523) has the molecular formula C52H52N8O2 and a molecular weight of 821.04 g/mol. Its IUPAC name is bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole).

Molecular Properties

Compound Namebis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole)
PubChem CID157252523
Molecular FormulaC52H52N8O2
Molecular Weight821.04 g/mol
Exact Mass820.42
IUPAC Namebis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole)
SMILESCc1ccc2c(c1)OCCc1[nH]c(C)nc1-2.Cc1ccc2c(c1)OCCc1[nH]c(C)nc1-2.Cc1ccc2cc3nc(C)[nH]c3cc2c1.Cc1ccc2cc3nc(C)[nH]c3cc2c1
InChIInChI=1S/2C13H14N2O.2C13H12N2/c2*1-8-3-4-10-12(7-8)16-6-5-11-13(10)15-9(2)14-11;2*1-8-3-4-10-6-12-13(7-11(10)5-8)15-9(2)14-12/h2*3-4,7H,5-6H2,1-2H3,(H,14,15);2*3-7H,1-2H3,(H,14,15)
InChIKeyAWMSBGHZNXTVJL-UHFFFAOYSA-N
XLogP11.92
TPSA133.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 511.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dimethyl-3H-benzo[f]benzimidazole;ethane
CID 144506658
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CID 18525449
6-ethyl-2-methyl-3H-benzo[f]benzimidazole
CID 90182012
4,5,8-trimethyl-2,3-dihydro-1-benzoxepine
CID 145019322
2-methyl-7,8-dihydro-3H-furo[3,2-e]benzimidazole;2-methyl-6,7-dihydro-1H-furo[2,3-f]benzimidazole;2-methyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazole
CID 157304074
7-methyl-2,3-dihydrochromen-4-one;hydrochloride
CID 127263931
6-methyl-2-(4-methylphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazol-1-ium
CID 58690905
7-methyl-2-[2-[2-[2-(4-methyl-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)ethyl]-3,4-dihydrochromeno[3,4-d]imidazol-7-yl]ethyl]-3,4-dihydroimidazo[4,5-c]quinolin-5-amine
CID 91011852
3-(4-chlorophenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
CID 3079084
6-chloro-5-iodo-2-methyl-1H-benzimidazole
CID 152925781
7-(2,4-dimethylphenyl)-2,3-dihydrochromen-4-one
CID 169422650
2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile
CID 96595651

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole)?
The IUPAC name of bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole) (CID 157252523) is bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole).
What is the SMILES notation for bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole)?
The canonical SMILES for bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole) is Cc1ccc2c(c1)OCCc1[nH]c(C)nc1-2.Cc1ccc2c(c1)OCCc1[nH]c(C)nc1-2.Cc1ccc2cc3nc(C)[nH]c3cc2c1.Cc1ccc2cc3nc(C)[nH]c3cc2c1.
What is the InChIKey of bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole)?
The InChIKey is AWMSBGHZNXTVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14N2O.2C13H12N2/c2*1-8-3-4-10-12(7-8)16-6-5-11-13(10)15-9(2)14-11;2*1-8-3-4-10-6-12-13(7-11(10)5-8)15-9(2)14-12/h2*3-4,7H,5-6H2,1-2H3,(H,14,15);2*3-7H,1-2H3,(H,14,15).
What are the key properties of bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole)?
bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole) has a molecular weight of 821.04 g/mol, XLogP of 11.92, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethyl-3H-benzo[f]benzimidazole);bis(2,8-dimethyl-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazole) is sourced from PubChem (CID 157252523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).