3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole

C52H32N8S — CID 123594175

IUPAC3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESCn1c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)n5c7ccccc7nc5n6-c5ccc6c(c5)sc5nc7ccccc7n56)cc4)cc3)cc2n2c3ccccc3nc12
InChIInChI=1S/C52H32N8S/c1-56-44-25-22-35(28-47(44)58-41-11-5-2-8-38(41)53-50(56)58)33-18-14-31(15-19-33)32-16-20-34(21-17-32)36-23-26-45-48(29-36)59-42-12-6-3-9-39(42)54-51(59)57(45)37-24-27-46-49(30-37)61-52-55-40-10-4-7-13-43(40)60(46)52/h2-30H,1H3
InChIKeyUMHFZQOOYJUHCA-UHFFFAOYSA-N
MW800.95 g/mol
LogP12.74
Rot. Bonds4

About 3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole

3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 123594175) has the molecular formula C52H32N8S and a molecular weight of 800.95 g/mol. Its IUPAC name is 3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole
PubChem CID123594175
Molecular FormulaC52H32N8S
Molecular Weight800.95 g/mol
Exact Mass800.25
IUPAC Name3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole
SMILESCn1c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)n5c7ccccc7nc5n6-c5ccc6c(c5)sc5nc7ccccc7n56)cc4)cc3)cc2n2c3ccccc3nc12
InChIInChI=1S/C52H32N8S/c1-56-44-25-22-35(28-47(44)58-41-11-5-2-8-38(41)53-50(56)58)33-18-14-31(15-19-33)32-16-20-34(21-17-32)36-23-26-45-48(29-36)59-42-12-6-3-9-39(42)54-51(59)57(45)37-24-27-46-49(30-37)61-52-55-40-10-4-7-13-43(40)60(46)52/h2-30H,1H3
InChIKeyUMHFZQOOYJUHCA-UHFFFAOYSA-N
XLogP12.74
TPSA61.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.95
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-(4-phenylphenyl)phenyl]-2-[5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140947989
5-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole
CID 135379189
2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole;2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-[3-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole;5-phenyl-2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 159288172
5-methyl-2-(3-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 123753360
5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 170284536
N,5-bis(4-phenylphenyl)-N-[5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazol-2-amine
CID 139482162
5-dibenzothiophen-2-yl-N,N-bis(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazol-2-amine
CID 139482529
5-(2-phenylpyrimidin-5-yl)-2-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140948081
2-[8-(4-fluorocarbazol-9-yl)dibenzothiophen-2-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 121419643
1-N,3-N-diphenyl-5-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 139482169
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 138463102
4-(3-carbazol-9-ylcarbazol-9-yl)-17-thia-1,8,15,19-tetrazahexacyclo[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 122546171

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole (CID 123594175) is 3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole is Cn1c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)n5c7ccccc7nc5n6-c5ccc6c(c5)sc5nc7ccccc7n56)cc4)cc3)cc2n2c3ccccc3nc12.
What is the InChIKey of 3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
The InChIKey is UMHFZQOOYJUHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N8S/c1-56-44-25-22-35(28-47(44)58-41-11-5-2-8-38(41)53-50(56)58)33-18-14-31(15-19-33)32-16-20-34(21-17-32)36-23-26-45-48(29-36)59-42-12-6-3-9-39(42)54-51(59)57(45)37-24-27-46-49(30-37)61-52-55-40-10-4-7-13-43(40)60(46)52/h2-30H,1H3.
What are the key properties of 3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole?
3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 800.95 g/mol, XLogP of 12.74, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 123594175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).