3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline

C49H28N10O2 — CID 141425928

IUPAC3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline
SMILESc1ccc2nnc(-c3nn(-c4ncc[nH]4)c4c(-c5nc6ccccc6[nH]5)c(-c5cc6ccccc6o5)c(-c5cc6ccccc6o5)c(-c5cc6ccccc6nn5)c34)cc2c1
InChIInChI=1S/C49H28N10O2/c1-5-15-31-27(11-1)23-35(56-54-31)41-42(39-25-29-13-3-9-19-37(29)60-39)43(40-26-30-14-4-10-20-38(30)61-40)45(48-52-33-17-7-8-18-34(33)53-48)47-44(41)46(58-59(47)49-50-21-22-51-49)36-24-28-12-2-6-16-32(28)55-57-36/h1-26H,(H,50,51)(H,52,53)
InChIKeyBQWOHZWUQSWNFL-UHFFFAOYSA-N
MW788.83 g/mol
LogP11.34
Rot. Bonds6

About 3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline

3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline (PubChem CID 141425928) has the molecular formula C49H28N10O2 and a molecular weight of 788.83 g/mol. Its IUPAC name is 3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline.

Molecular Properties

Compound Name3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline
PubChem CID141425928
Molecular FormulaC49H28N10O2
Molecular Weight788.83 g/mol
Exact Mass788.24
IUPAC Name3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline
SMILESc1ccc2nnc(-c3nn(-c4ncc[nH]4)c4c(-c5nc6ccccc6[nH]5)c(-c5cc6ccccc6o5)c(-c5cc6ccccc6o5)c(-c5cc6ccccc6nn5)c34)cc2c1
InChIInChI=1S/C49H28N10O2/c1-5-15-31-27(11-1)23-35(56-54-31)41-42(39-25-29-13-3-9-19-37(29)60-39)43(40-26-30-14-4-10-20-38(30)61-40)45(48-52-33-17-7-8-18-34(33)53-48)47-44(41)46(58-59(47)49-50-21-22-51-49)36-24-28-12-2-6-16-32(28)55-57-36/h1-26H,(H,50,51)(H,52,53)
InChIKeyBQWOHZWUQSWNFL-UHFFFAOYSA-N
XLogP11.34
TPSA153.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.83
LogP ≤ 511.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-[7-[4-[2-[(4Z,5E)-4-[(E)-2-[5-[(dimethylamino)methyl]-3-pyridinyl]-1-fluorobut-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]furan-3-yl]-4-fluoro-3-[4-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 145034162
6-[3-(1-Benzofuran-2-yl)-1-phenylpyrazol-4-yl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 5222991
8-[2-(1,5-Dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57958306
6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 59359270
3-Dibenzofuran-2-yl-20-methyl-11,12-diphenyl-3,5,7,16,18,20-hexazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 89940202
1-[6-dibenzofuran-1-yl-7-pyridin-2-yl-4-[3-[3-(4-quinoxalin-2-ylquinazolin-2-yl)-2H-isoindol-1-yl]-1-benzofuran-2-yl]-1H-benzimidazol-5-yl]-9H-carbazole
CID 91138482
2-(1,3-benzodioxol-2-yl)-4-[3-(1-benzofuran-2-yl)-1-benzofuran-2-yl]-5-(2,3-dihydro-1H-isoindol-1-yl)-7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-1-(2-pyrazin-2-yl-2-pyridazin-3-ylpiperazin-1-yl)benzimidazole
CID 91416477
7-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-1H-benzimidazole
CID 91806154
8-(4-Phenyl-1,3,5-triazin-2-yl)-5-[3-[6-[3-[3-(3-phenyl-1,2,4-triazin-5-yl)-6-(4-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]dibenzofuran-4-yl]phenyl]pyrido[4,3-b]indole
CID 117862409
12-[4,6-Di(dibenzofuran-2-yl)pyrimidin-2-yl]-11-(6-pyrazino[2,3-b]pyrazin-3-yl-2-pyridinyl)indolo[2,3-a]carbazole
CID 117862572
12-[4,6-Di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-11-(1,7-phenanthrolin-9-yl)-3,8-diphenylindolo[2,3-a]carbazole
CID 117862682
11-(4-Dibenzofuran-4-ylphenyl)-12-pyrido[2,3-b]indol-9-ylindolo[2,3-a]carbazole
CID 118595448

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline?
The IUPAC name of 3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline (CID 141425928) is 3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline.
What is the SMILES notation for 3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline?
The canonical SMILES for 3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline is c1ccc2nnc(-c3nn(-c4ncc[nH]4)c4c(-c5nc6ccccc6[nH]5)c(-c5cc6ccccc6o5)c(-c5cc6ccccc6o5)c(-c5cc6ccccc6nn5)c34)cc2c1.
What is the InChIKey of 3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline?
The InChIKey is BQWOHZWUQSWNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N10O2/c1-5-15-31-27(11-1)23-35(56-54-31)41-42(39-25-29-13-3-9-19-37(29)60-39)43(40-26-30-14-4-10-20-38(30)61-40)45(48-52-33-17-7-8-18-34(33)53-48)47-44(41)46(58-59(47)49-50-21-22-51-49)36-24-28-12-2-6-16-32(28)55-57-36/h1-26H,(H,50,51)(H,52,53).
What are the key properties of 3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline?
3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline has a molecular weight of 788.83 g/mol, XLogP of 11.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1H-benzimidazol-2-yl)-5,6-bis(1-benzofuran-2-yl)-3-cinnolin-3-yl-1-(1H-imidazol-2-yl)indazol-4-yl]cinnoline is sourced from PubChem (CID 141425928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).