2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole

C53H35N9O — CID 144962608

IUPAC2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole
SMILESC=Cc1nc2n(-c3ccc(-c4nc5cc6oc(-c7ccc(-n8c9ccccc9n9c%10ccccc%10nc89)cc7)nc6cc5n4-c4ccccc4)cc3)c3ccccc3n2c1/C=C\C
InChIInChI=1S/C53H35N9O/c1-3-14-42-38(4-2)56-52-59(44-19-10-12-21-46(44)61(42)52)36-27-23-33(24-28-36)50-54-40-32-49-41(31-48(40)58(50)35-15-6-5-7-16-35)55-51(63-49)34-25-29-37(30-26-34)60-45-20-11-13-22-47(45)62-43-18-9-8-17-39(43)57-53(60)62/h3-32H,2H2,1H3/b14-3-
InChIKeyQXGYLJHWGZFHMU-BNNQUZSASA-N
MW813.93 g/mol
LogP12.51
Rot. Bonds7

About 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole

2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole (PubChem CID 144962608) has the molecular formula C53H35N9O and a molecular weight of 813.93 g/mol. Its IUPAC name is 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole
PubChem CID144962608
Molecular FormulaC53H35N9O
Molecular Weight813.93 g/mol
Exact Mass813.30
IUPAC Name2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole
SMILESC=Cc1nc2n(-c3ccc(-c4nc5cc6oc(-c7ccc(-n8c9ccccc9n9c%10ccccc%10nc89)cc7)nc6cc5n4-c4ccccc4)cc3)c3ccccc3n2c1/C=C\C
InChIInChI=1S/C53H35N9O/c1-3-14-42-38(4-2)56-52-59(44-19-10-12-21-46(44)61(42)52)36-27-23-33(24-28-36)50-54-40-32-49-41(31-48(40)58(50)35-15-6-5-7-16-35)55-51(63-49)34-25-29-37(30-26-34)60-45-20-11-13-22-47(45)62-43-18-9-8-17-39(43)57-53(60)62/h3-32H,2H2,1H3/b14-3-
InChIKeyQXGYLJHWGZFHMU-BNNQUZSASA-N
XLogP12.51
TPSA88.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.93
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole?
The IUPAC name of 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole (CID 144962608) is 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole.
What is the SMILES notation for 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole?
The canonical SMILES for 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole is C=Cc1nc2n(-c3ccc(-c4nc5cc6oc(-c7ccc(-n8c9ccccc9n9c%10ccccc%10nc89)cc7)nc6cc5n4-c4ccccc4)cc3)c3ccccc3n2c1/C=C\C.
What is the InChIKey of 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole?
The InChIKey is QXGYLJHWGZFHMU-BNNQUZSASA-N. The full InChI is InChI=1S/C53H35N9O/c1-3-14-42-38(4-2)56-52-59(44-19-10-12-21-46(44)61(42)52)36-27-23-33(24-28-36)50-54-40-32-49-41(31-48(40)58(50)35-15-6-5-7-16-35)55-51(63-49)34-25-29-37(30-26-34)60-45-20-11-13-22-47(45)62-43-18-9-8-17-39(43)57-53(60)62/h3-32H,2H2,1H3/b14-3-.
What are the key properties of 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole?
2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole has a molecular weight of 813.93 g/mol, XLogP of 12.51, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-6-[4-[2-ethenyl-1-[(Z)-prop-1-enyl]imidazo[1,2-a]benzimidazol-4-yl]phenyl]-5-phenylimidazo[4,5-f][1,3]benzoxazole is sourced from PubChem (CID 144962608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).