4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole

C72H51N5S — CID 140947627

IUPAC4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole
SMILESCC(C)(C)c1ccc2c(sc3nc4ccccc4n32)c1-c1cccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c1
InChIInChI=1S/C72H51N5S/c1-72(2,3)54-42-43-61-69(78-71-74-56-37-17-19-39-58(56)77(61)71)62(54)50-32-22-33-51(44-50)67-65(48-28-12-6-13-29-48)63(46-24-8-4-9-25-46)64(47-26-10-5-11-27-47)66(49-30-14-7-15-31-49)68(67)52-34-23-35-53(45-52)75-59-40-20-21-41-60(59)76-57-38-18-16-36-55(57)73-70(75)76/h4-45H,1-3H3
InChIKeyCXROHHMBFWKWHA-UHFFFAOYSA-N
MW1018.30 g/mol
LogP19.41
Rot. Bonds8

About 4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole

4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 140947627) has the molecular formula C72H51N5S and a molecular weight of 1018.30 g/mol. Its IUPAC name is 4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole
PubChem CID140947627
Molecular FormulaC72H51N5S
Molecular Weight1018.30 g/mol
Exact Mass1017.39
IUPAC Name4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole
SMILESCC(C)(C)c1ccc2c(sc3nc4ccccc4n32)c1-c1cccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c1
InChIInChI=1S/C72H51N5S/c1-72(2,3)54-42-43-61-69(78-71-74-56-37-17-19-39-58(56)77(61)71)62(54)50-32-22-33-51(44-50)67-65(48-28-12-6-13-29-48)63(46-24-8-4-9-25-46)64(47-26-10-5-11-27-47)66(49-30-14-7-15-31-49)68(67)52-34-23-35-53(45-52)75-59-40-20-21-41-60(59)76-57-38-18-16-36-55(57)73-70(75)76/h4-45H,1-3H3
InChIKeyCXROHHMBFWKWHA-UHFFFAOYSA-N
XLogP19.41
TPSA39.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.30
LogP ≤ 519.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole with MolForge

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Related Compounds

9-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-(1-deuteriocyclopentyl)-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;8-methyl-7-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 159113623
5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5-tetraphenylphenyl)phenyl]thioxanthen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140947699
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
2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-5-(2,3,4,5,6-pentakis-phenylphenyl)benzonitrile;5-[3-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-2,3,5,6-tetraphenylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole;5-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole;5-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 157097381
bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilane
CID 153462912
[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzimidazolo[1,2-a]benzimidazol-5-yl]phenyl]-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilane
CID 153462949
2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol
CID 121420257
[3-[3,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]phenyl]-triphenylsilane
CID 171405556
5-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole
CID 135379189
5-(2-phenylbenzotriazol-5-yl)benzimidazolo[1,2-a]benzimidazole
CID 118429566
5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 170284536
5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 155147702

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole (CID 140947627) is 4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole is CC(C)(C)c1ccc2c(sc3nc4ccccc4n32)c1-c1cccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c1.
What is the InChIKey of 4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole?
The InChIKey is CXROHHMBFWKWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H51N5S/c1-72(2,3)54-42-43-61-69(78-71-74-56-37-17-19-39-58(56)77(61)71)62(54)50-32-22-33-51(44-50)67-65(48-28-12-6-13-29-48)63(46-24-8-4-9-25-46)64(47-26-10-5-11-27-47)66(49-30-14-7-15-31-49)68(67)52-34-23-35-53(45-52)75-59-40-20-21-41-60(59)76-57-38-18-16-36-55(57)73-70(75)76/h4-45H,1-3H3.
What are the key properties of 4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole?
4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 1018.30 g/mol, XLogP of 19.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3,4,5,6-tetraphenylphenyl]phenyl]-3-tert-butylbenzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 140947627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).