3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole

C52H34N8OS — CID 123531383

IUPAC3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESCn1c2ccc(-c3ccc4c(c3)CC=CC=C(c3ccc5c(c3)n3c6ccccc6nc3n5-c3ccc5c(c3)sc3nc6ccccc6n35)CO4)cc2n2c3ccccc3nc12
InChIInChI=1S/C52H34N8OS/c1-56-43-22-18-32(27-46(43)58-40-15-7-4-12-37(40)53-50(56)58)31-20-25-48-34(26-31)10-2-3-11-35(30-61-48)33-19-23-44-47(28-33)59-41-16-8-5-13-38(41)54-51(59)57(44)36-21-24-45-49(29-36)62-52-55-39-14-6-9-17-42(39)60(45)52/h2-9,11-29H,10,30H2,1H3
InChIKeyOFBQWDNASNDFQS-UHFFFAOYSA-N
MW818.97 g/mol
LogP11.98
Rot. Bonds3

About 3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole

3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 123531383) has the molecular formula C52H34N8OS and a molecular weight of 818.97 g/mol. Its IUPAC name is 3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole
PubChem CID123531383
Molecular FormulaC52H34N8OS
Molecular Weight818.97 g/mol
Exact Mass818.26
IUPAC Name3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESCn1c2ccc(-c3ccc4c(c3)CC=CC=C(c3ccc5c(c3)n3c6ccccc6nc3n5-c3ccc5c(c3)sc3nc6ccccc6n35)CO4)cc2n2c3ccccc3nc12
InChIInChI=1S/C52H34N8OS/c1-56-43-22-18-32(27-46(43)58-40-15-7-4-12-37(40)53-50(56)58)31-20-25-48-34(26-31)10-2-3-11-35(30-61-48)33-19-23-44-47(28-33)59-41-16-8-5-13-38(41)54-51(59)57(44)36-21-24-45-49(29-36)62-52-55-39-14-6-9-17-42(39)60(45)52/h2-9,11-29H,10,30H2,1H3
InChIKeyOFBQWDNASNDFQS-UHFFFAOYSA-N
XLogP11.98
TPSA70.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.97
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole (CID 123531383) is 3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole is Cn1c2ccc(-c3ccc4c(c3)CC=CC=C(c3ccc5c(c3)n3c6ccccc6nc3n5-c3ccc5c(c3)sc3nc6ccccc6n35)CO4)cc2n2c3ccccc3nc12.
What is the InChIKey of 3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The InChIKey is OFBQWDNASNDFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N8OS/c1-56-43-22-18-32(27-46(43)58-40-15-7-4-12-37(40)53-50(56)58)31-20-25-48-34(26-31)10-2-3-11-35(30-61-48)33-19-23-44-47(28-33)59-41-16-8-5-13-38(41)54-51(59)57(44)36-21-24-45-49(29-36)62-52-55-39-14-6-9-17-42(39)60(45)52/h2-9,11-29H,10,30H2,1H3.
What are the key properties of 3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 818.97 g/mol, XLogP of 11.98, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[9-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-2,7-dihydro-1-benzoxonin-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 123531383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).