5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole

C59H39N5 — CID 154624084

IUPAC5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
SMILESc1ccc(-c2ccc3nc4n(-c5c(-c6ccccc6)cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5-c5ccccc5)c5ccc(-c6ccccc6)cc5n4c3c2)cc1
InChIInChI=1S/C59H39N5/c1-7-19-40(20-8-1)46-31-33-51-55(37-46)63-56-38-47(41-21-9-2-10-22-41)32-34-54(56)64(59(63)62-51)57-49(42-23-11-3-12-24-42)35-48(36-50(57)43-25-13-4-14-26-43)58-60-52(44-27-15-5-16-28-44)39-53(61-58)45-29-17-6-18-30-45/h1-39H
InChIKeyVJTPHKPXSLTVRM-UHFFFAOYSA-N
MW818.00 g/mol
LogP14.89
Rot. Bonds8

About 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole

5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 154624084) has the molecular formula C59H39N5 and a molecular weight of 818.00 g/mol. Its IUPAC name is 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
PubChem CID154624084
Molecular FormulaC59H39N5
Molecular Weight818.00 g/mol
Exact Mass817.32
IUPAC Name5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
SMILESc1ccc(-c2ccc3nc4n(-c5c(-c6ccccc6)cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5-c5ccccc5)c5ccc(-c6ccccc6)cc5n4c3c2)cc1
InChIInChI=1S/C59H39N5/c1-7-19-40(20-8-1)46-31-33-51-55(37-46)63-56-38-47(41-21-9-2-10-22-41)32-34-54(56)64(59(63)62-51)57-49(42-23-11-3-12-24-42)35-48(36-50(57)43-25-13-4-14-26-43)58-60-52(44-27-15-5-16-28-44)39-53(61-58)45-29-17-6-18-30-45/h1-39H
InChIKeyVJTPHKPXSLTVRM-UHFFFAOYSA-N
XLogP14.89
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.00
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 154624114
5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 167399216
5-(2,6-diphenylphenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2-phenylbenzimidazolo[1,2-a]benzimidazole;6-(2,6-diphenylphenyl)-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;5-(2,6-diphenylphenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzimidazolo[1,2-a]benzimidazole
CID 157094075
6-(2,6-diphenylphenyl)-2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;5-(2,6-diphenylphenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzimidazolo[1,2-a]benzimidazole;5-(2,6-diphenylphenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-phenylphenyl]-2-phenylbenzimidazolo[1,2-a]benzimidazole
CID 157393452
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-2-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 154624109
5-[4-[4-[3-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 155179741
5-(2,6-diphenylphenyl)-2-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-9-phenylbenzimidazolo[1,2-a]benzimidazole;5-(2,6-diphenylphenyl)-2-[4-(2,6-diphenylpyrimidin-4-yl)-2-phenylphenyl]-9-phenylbenzimidazolo[1,2-a]benzimidazole;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 162155487
5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole
CID 167399623
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-2-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-2-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-5-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4,6-triphenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 157340639
5-(2,6-diphenylphenyl)-2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-9-phenylbenzimidazolo[1,2-a]benzimidazole
CID 154624097
2-(3,5-diphenylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)benzimidazolo[1,2-a]benzimidazole
CID 138463116
9-[2,6-diphenyl-4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-phenylcarbazole
CID 146280804

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole (CID 154624084) is 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole is c1ccc(-c2ccc3nc4n(-c5c(-c6ccccc6)cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5-c5ccccc5)c5ccc(-c6ccccc6)cc5n4c3c2)cc1.
What is the InChIKey of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is VJTPHKPXSLTVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N5/c1-7-19-40(20-8-1)46-31-33-51-55(37-46)63-56-38-47(41-21-9-2-10-22-41)32-34-54(56)64(59(63)62-51)57-49(42-23-11-3-12-24-42)35-48(36-50(57)43-25-13-4-14-26-43)58-60-52(44-27-15-5-16-28-44)39-53(61-58)45-29-17-6-18-30-45/h1-39H.
What are the key properties of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 818.00 g/mol, XLogP of 14.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]-2,9-diphenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 154624084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).