2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole

C52H31N9O — CID 118532518

IUPAC2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole
SMILESc1ccc(-n2c(-c3ccc(-n4c5ccccc5n5c6ccccc6nc45)cc3)nc3cc4oc(-c5ccc(-n6c7ccccc7n7c8ccccc8nc67)cc5)nc4cc32)cc1
InChIInChI=1S/C52H31N9O/c1-2-12-34(13-3-1)57-47-30-40-48(62-50(54-40)33-24-28-36(29-25-33)59-44-19-9-11-21-46(44)61-42-17-7-5-15-38(42)56-52(59)61)31-39(47)53-49(57)32-22-26-35(27-23-32)58-43-18-8-10-20-45(43)60-41-16-6-4-14-37(41)55-51(58)60/h1-31H
InChIKeyHHTDOYVWLHKWSF-UHFFFAOYSA-N
MW797.88 g/mol
LogP11.99
Rot. Bonds5

About 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole

2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole (PubChem CID 118532518) has the molecular formula C52H31N9O and a molecular weight of 797.88 g/mol. Its IUPAC name is 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole
PubChem CID118532518
Molecular FormulaC52H31N9O
Molecular Weight797.88 g/mol
Exact Mass797.27
IUPAC Name2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole
SMILESc1ccc(-n2c(-c3ccc(-n4c5ccccc5n5c6ccccc6nc45)cc3)nc3cc4oc(-c5ccc(-n6c7ccccc7n7c8ccccc8nc67)cc5)nc4cc32)cc1
InChIInChI=1S/C52H31N9O/c1-2-12-34(13-3-1)57-47-30-40-48(62-50(54-40)33-24-28-36(29-25-33)59-44-19-9-11-21-46(44)61-42-17-7-5-15-38(42)56-52(59)61)31-39(47)53-49(57)32-22-26-35(27-23-32)58-43-18-8-10-20-45(43)60-41-16-6-4-14-37(41)55-51(58)60/h1-31H
InChIKeyHHTDOYVWLHKWSF-UHFFFAOYSA-N
XLogP11.99
TPSA88.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.88
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole?
The IUPAC name of 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole (CID 118532518) is 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole?
The canonical SMILES for 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole is c1ccc(-n2c(-c3ccc(-n4c5ccccc5n5c6ccccc6nc45)cc3)nc3cc4oc(-c5ccc(-n6c7ccccc7n7c8ccccc8nc67)cc5)nc4cc32)cc1.
What is the InChIKey of 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole?
The InChIKey is HHTDOYVWLHKWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N9O/c1-2-12-34(13-3-1)57-47-30-40-48(62-50(54-40)33-24-28-36(29-25-33)59-44-19-9-11-21-46(44)61-42-17-7-5-15-38(42)56-52(59)61)31-39(47)53-49(57)32-22-26-35(27-23-32)58-43-18-8-10-20-45(43)60-41-16-6-4-14-37(41)55-51(58)60/h1-31H.
What are the key properties of 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole?
2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole has a molecular weight of 797.88 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole is sourced from PubChem (CID 118532518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).