6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C50H30N10OS — CID 123323539

IUPAC6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESC=Cc1c(C=Cc2ccnc3c2oc2c(-c4ccc5c(c4)n4c6ccccc6nc4n5-c4ccc5c(c4)sc4nc6ccccc6n45)ccnc23)n2c3ccccc3nc2n1C
InChIInChI=1S/C50H30N10OS/c1-3-35-39(58-36-13-7-4-10-32(36)53-48(58)56(35)2)19-16-28-22-24-51-44-45-47(61-46(28)44)31(23-25-52-45)29-17-20-40-42(26-29)59-37-14-8-5-11-33(37)54-49(59)57(40)30-18-21-41-43(27-30)62-50-55-34-12-6-9-15-38(34)60(41)50/h3-27H,1H2,2H3
InChIKeyFRNRGBQSJZKVTL-UHFFFAOYSA-N
MW818.93 g/mol
LogP11.76
Rot. Bonds5

About 6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 123323539) has the molecular formula C50H30N10OS and a molecular weight of 818.93 g/mol. Its IUPAC name is 6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID123323539
Molecular FormulaC50H30N10OS
Molecular Weight818.93 g/mol
Exact Mass818.23
IUPAC Name6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESC=Cc1c(C=Cc2ccnc3c2oc2c(-c4ccc5c(c4)n4c6ccccc6nc4n5-c4ccc5c(c4)sc4nc6ccccc6n45)ccnc23)n2c3ccccc3nc2n1C
InChIInChI=1S/C50H30N10OS/c1-3-35-39(58-36-13-7-4-10-32(36)53-48(58)56(35)2)19-16-28-22-24-51-44-45-47(61-46(28)44)31(23-25-52-45)29-17-20-40-42(26-29)59-37-14-8-5-11-33(37)54-49(59)57(40)30-18-21-41-43(27-30)62-50-55-34-12-6-9-15-38(34)60(41)50/h3-27H,1H2,2H3
InChIKeyFRNRGBQSJZKVTL-UHFFFAOYSA-N
XLogP11.76
TPSA100.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.93
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Related Compounds

4-(Benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 117854947
4-(Benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 117854955
6-(Benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 117854956
4-[5-(Benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-12-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 117854961
6-[5-(Benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 117854962
2,6-Bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzoxazole
CID 118532523
2-[4-(Benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-phenyl-[1,3]thiazolo[5,4-f][1,3]benzoxazole
CID 118532641
6,10-Bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 123140836
3-[2-[8-(5-Methylbenzimidazolo[1,2-a]benzimidazol-2-yl)dibenzofuran-2-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 123286058
6-(Benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-10-methyl-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 123512806
4-(Benzimidazolo[2,1-b][1,3]benzothiazol-2-yl)-12-methyl-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 123795126
6-[2-[3-[9-([1]Benzothiolo[3,2-b]pyridin-8-yl)carbazol-3-yl]carbazol-9-yl]imidazo[1,2-a]pyridin-7-yl]-8-[3-(9-imidazo[1,2-a]pyridin-2-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-b]pyridine
CID 129253560

Frequently Asked Questions

What is the IUPAC name of 6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 123323539) is 6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is C=Cc1c(C=Cc2ccnc3c2oc2c(-c4ccc5c(c4)n4c6ccccc6nc4n5-c4ccc5c(c4)sc4nc6ccccc6n45)ccnc23)n2c3ccccc3nc2n1C.
What is the InChIKey of 6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is FRNRGBQSJZKVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N10OS/c1-3-35-39(58-36-13-7-4-10-32(36)53-48(58)56(35)2)19-16-28-22-24-51-44-45-47(61-46(28)44)31(23-25-52-45)29-17-20-40-42(26-29)59-37-14-8-5-11-33(37)54-49(59)57(40)30-18-21-41-43(27-30)62-50-55-34-12-6-9-15-38(34)60(41)50/h3-27H,1H2,2H3.
What are the key properties of 6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 818.93 g/mol, XLogP of 11.76, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(benzimidazolo[2,1-b][1,3]benzothiazol-3-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-10-[2-(2-ethenyl-3-methylimidazo[1,2-a]benzimidazol-1-yl)ethenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 123323539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).