3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole

C40H26N6O3 — CID 155650303

IUPAC3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole
SMILESCN1C=CN(c2cc(Oc3ccc4c(c3)n(-c3ccccn3)c3nc5ccccc5n43)c3oc4cc5oc6ccccc6c5cc4c3c2)C1
InChIInChI=1S/C40H26N6O3/c1-43-16-17-44(23-43)24-18-29-28-21-27-26-8-2-5-11-34(26)48-35(27)22-36(28)49-39(29)37(19-24)47-25-13-14-32-33(20-25)46(38-12-6-7-15-41-38)40-42-30-9-3-4-10-31(30)45(32)40/h2-22H,23H2,1H3
InChIKeyWJKSMDZIZNYLAT-UHFFFAOYSA-N
MW638.69 g/mol
LogP9.60
Rot. Bonds4

About 3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole

3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 155650303) has the molecular formula C40H26N6O3 and a molecular weight of 638.69 g/mol. Its IUPAC name is 3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole
PubChem CID155650303
Molecular FormulaC40H26N6O3
Molecular Weight638.69 g/mol
Exact Mass638.21
IUPAC Name3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole
SMILESCN1C=CN(c2cc(Oc3ccc4c(c3)n(-c3ccccn3)c3nc5ccccc5n43)c3oc4cc5oc6ccccc6c5cc4c3c2)C1
InChIInChI=1S/C40H26N6O3/c1-43-16-17-44(23-43)24-18-29-28-21-27-26-8-2-5-11-34(26)48-35(27)22-36(28)49-39(29)37(19-24)47-25-13-14-32-33(20-25)46(38-12-6-7-15-41-38)40-42-30-9-3-4-10-31(30)45(32)40/h2-22H,23H2,1H3
InChIKeyWJKSMDZIZNYLAT-UHFFFAOYSA-N
XLogP9.60
TPSA77.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole with MolForge

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Related Compounds

2-[[5-(3-methyl-2H-imidazol-1-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-7-yl]oxy]-9-pyridin-2-ylcarbazole
CID 155650282
2,7-bis[[9-methyl-2-(3-methyl-2H-imidazol-1-yl)carbazol-4-yl]oxy]-5,10-dipyridin-2-ylindolo[3,2-b]indole
CID 154592363
10-(3-methyl-2H-imidazol-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 130457964
CID 155650233
CID 155650233
7-[9-methyl-2-(3-methyl-2H-imidazol-1-yl)carbazol-4-yl]oxy-2-[5-methyl-8-(3-methyl-2H-imidazol-1-yl)pyrido[1,2-b]indazol-6-ium-10-yl]oxy-5,10-dipyridin-2-ylindolo[3,2-b]indole
CID 170672568
2-tert-butyl-7-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 162274973
2-(3-methyl-2H-imidazol-1-yl)-N-phenyl-N-(2-pyridin-2-yloxydibenzofuran-4-yl)dibenzofuran-4-amine
CID 139493678
CID 160841188
CID 160841188
17-dibenzofuran-2-yl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene-4-carbonitrile
CID 122546212
17-[8-(3-carbazol-9-ylphenyl)dibenzofuran-2-yl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaene;4-(9-dibenzofuran-2-ylcarbazol-3-yl)-17-phenyl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene;17-dibenzofuran-2-yl-4-(9-phenylcarbazol-3-yl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 158372183
9-(4-tert-butyl-2-pyridinyl)-2-[2-(3-phenyl-2H-benzimidazol-1-yl)dibenzofuran-4-yl]oxycarbazole
CID 158770762
3,5-dimethyl-4-[3-(3-methyl-2H-imidazol-1-yl)-5-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-1,2-oxazole
CID 140943650

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole (CID 155650303) is 3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole is CN1C=CN(c2cc(Oc3ccc4c(c3)n(-c3ccccn3)c3nc5ccccc5n43)c3oc4cc5oc6ccccc6c5cc4c3c2)C1.
What is the InChIKey of 3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is WJKSMDZIZNYLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N6O3/c1-43-16-17-44(23-43)24-18-29-28-21-27-26-8-2-5-11-34(26)48-35(27)22-36(28)49-39(29)37(19-24)47-25-13-14-32-33(20-25)46(38-12-6-7-15-41-38)40-42-30-9-3-4-10-31(30)45(32)40/h2-22H,23H2,1H3.
What are the key properties of 3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole?
3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 638.69 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-methyl-2H-imidazol-1-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl]oxy]-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 155650303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).