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

C52H30N8OS — CID 123286058

IUPAC3-[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
SMILESCn1c2ccc(-c3ccc4oc5ccc(-c6ccc7c(c6)n6c8ccccc8nc6n7-c6ccc7c(c6)sc6nc8ccccc8n67)cc5c4c3)cc2n2c3ccccc3nc12
InChIInChI=1S/C52H30N8OS/c1-56-42-19-14-31(26-45(42)58-39-11-5-2-8-36(39)53-50(56)58)29-16-22-47-34(24-29)35-25-30(17-23-48(35)61-47)32-15-20-43-46(27-32)59-40-12-6-3-9-37(40)54-51(59)57(43)33-18-21-44-49(28-33)62-52-55-38-10-4-7-13-41(38)60(44)52/h2-28H,1H3
InChIKeyNQNQYOZVIXALMV-UHFFFAOYSA-N
MW814.93 g/mol
LogP12.97
Rot. Bonds3

About 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

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 (PubChem CID 123286058) has the molecular formula C52H30N8OS and a molecular weight of 814.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123286058
Molecular FormulaC52H30N8OS
Molecular Weight814.93 g/mol
Exact Mass814.23
IUPAC Name3-[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
SMILESCn1c2ccc(-c3ccc4oc5ccc(-c6ccc7c(c6)n6c8ccccc8nc6n7-c6ccc7c(c6)sc6nc8ccccc8n67)cc5c4c3)cc2n2c3ccccc3nc12
InChIInChI=1S/C52H30N8OS/c1-56-42-19-14-31(26-45(42)58-39-11-5-2-8-36(39)53-50(56)58)29-16-22-47-34(24-29)35-25-30(17-23-48(35)61-47)32-15-20-43-46(27-32)59-40-12-6-3-9-37(40)54-51(59)57(43)33-18-21-44-49(28-33)62-52-55-38-10-4-7-13-41(38)60(44)52/h2-28H,1H3
InChIKeyNQNQYOZVIXALMV-UHFFFAOYSA-N
XLogP12.97
TPSA74.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.93
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

CID 59359313
CID 59359313
5-[3-[8-[3-(Benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]dibenzofuran-2-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 90090655
2,9-Di(dibenzofuran-4-yl)benzimidazolo[2,1-b][1,3]benzothiazole
CID 117847229
9-(8-Carbazol-9-yldibenzofuran-2-yl)benzimidazolo[2,1-b][1,3]benzothiazole
CID 117847230
4-Dibenzofuran-2-ylbenzimidazolo[2,1-b][1,3]benzothiazole
CID 117854915
2-Dibenzofuran-4-ylbenzimidazolo[2,1-b][1,3]benzothiazole
CID 117854941
2-Dibenzofuran-2-ylbenzimidazolo[2,1-b][1,3]benzothiazole
CID 117854954
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-(8-Carbazol-9-yldibenzofuran-2-yl)benzimidazolo[2,1-b][1,3]benzothiazole
CID 117854978
9-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 117854981
4,7-Di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425714

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2ccc(-c3ccc4oc5ccc(-c6ccc7c(c6)n6c8ccccc8nc6n7-c6ccc7c(c6)sc6nc8ccccc8n67)cc5c4c3)cc2n2c3ccccc3nc12.
What is the InChIKey of 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?
The InChIKey is NQNQYOZVIXALMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N8OS/c1-56-42-19-14-31(26-45(42)58-39-11-5-2-8-36(39)53-50(56)58)29-16-22-47-34(24-29)35-25-30(17-23-48(35)61-47)32-15-20-43-46(27-32)59-40-12-6-3-9-37(40)54-51(59)57(43)33-18-21-44-49(28-33)62-52-55-38-10-4-7-13-41(38)60(44)52/h2-28H,1H3.
What are the key properties of 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?
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 has a molecular weight of 814.93 g/mol, XLogP of 12.97, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123286058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).