1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole

C41H29N7 — CID 123247654

IUPAC1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole
SMILESCn1c2cccc(Cn3c4ccccc4c4cc(Cn5c6ccccc6n6c7ccccc7nc56)ccc43)c2n2c3ccccc3nc12
InChIInChI=1S/C41H29N7/c1-44-38-20-10-11-27(39(38)48-35-17-7-4-14-31(35)42-40(44)48)25-45-32-15-5-2-12-28(32)29-23-26(21-22-33(29)45)24-46-36-18-8-9-19-37(36)47-34-16-6-3-13-30(34)43-41(46)47/h2-23H,24-25H2,1H3
InChIKeyROBPHGQJVRXSLA-UHFFFAOYSA-N
MW619.73 g/mol
LogP8.94
Rot. Bonds4

About 1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole

1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 123247654) has the molecular formula C41H29N7 and a molecular weight of 619.73 g/mol. Its IUPAC name is 1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole
PubChem CID123247654
Molecular FormulaC41H29N7
Molecular Weight619.73 g/mol
Exact Mass619.25
IUPAC Name1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole
SMILESCn1c2cccc(Cn3c4ccccc4c4cc(Cn5c6ccccc6n6c7ccccc7nc56)ccc43)c2n2c3ccccc3nc12
InChIInChI=1S/C41H29N7/c1-44-38-20-10-11-27(39(38)48-35-17-7-4-14-31(35)42-40(44)48)25-45-32-15-5-2-12-28(32)29-23-26(21-22-33(29)45)24-46-36-18-8-9-19-37(36)47-34-16-6-3-13-30(34)43-41(46)47/h2-23H,24-25H2,1H3
InChIKeyROBPHGQJVRXSLA-UHFFFAOYSA-N
XLogP8.94
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl-phenethyl-[2-trifluoromethyl-9-(2,4,6-trimethyl-phenyl)-9H-benzo[d]imidazo[1,2-a]imidazol-3-ylmethyl]-amine
CID 20780184
2-phenyl-N-(2-phenylethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]ethanamine
CID 44397565
16-ethyl-12-methyl-14-[(2Z)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]-11-aza-16-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,15-hexaene iodide
CID 44459023
3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
CID 137100819
9,9',9''-(5-(4,6-Diphenyl-1,3,5-triazin-2-yl)benzene-1,2,3-triyl) tris(3,6-dimethyl-9H-carbazole)
CID 122212559
N-((9-Ethyl-9H-carbazol-3-yl)methyl)-1-methyl-1H-benzo[d]imidazol-2-amine
CID 163902400
4-(9-Ethylcarbazol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 2999704
CID 101913111
CID 101913111
4-methyl-6-(1-methylbenzimidazol-2-yl)-1-[[2-phenyl-1-(2H-tetrazol-5-ylmethyl)benzimidazol-5-yl]methyl]-2-propylbenzimidazole
CID 9916555
2-Phenyl-4,6-bis(12-phenylindolo[2,3-a]carbazole11-yl)-1,3,5-triazine
CID 57997065
9-Phenyl-3,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 101525816
Tris(2,2'-dimethyl-4'-(1-phenyl-1h-benzimidazol-2-yl)biphenyl-4-yl)amine
CID 102321817

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole (CID 123247654) is 1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole is Cn1c2cccc(Cn3c4ccccc4c4cc(Cn5c6ccccc6n6c7ccccc7nc56)ccc43)c2n2c3ccccc3nc12.
What is the InChIKey of 1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is ROBPHGQJVRXSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N7/c1-44-38-20-10-11-27(39(38)48-35-17-7-4-14-31(35)42-40(44)48)25-45-32-15-5-2-12-28(32)29-23-26(21-22-33(29)45)24-46-36-18-8-9-19-37(36)47-34-16-6-3-13-30(34)43-41(46)47/h2-23H,24-25H2,1H3.
What are the key properties of 1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole?
1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 619.73 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(benzimidazolo[1,2-a]benzimidazol-5-ylmethyl)carbazol-9-yl]methyl]-5-methylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 123247654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).