1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole

C48H34N4O2 — CID 59815309

IUPAC1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole
SMILESCOc1ccc2cc(-c3ccc(-n4cnc5ccccc54)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(-n4cnc5ccccc54)cc3)ccc12
InChIInChI=1S/C48H34N4O2/c1-53-45-25-17-35-27-33(31-11-19-37(20-12-31)51-29-49-41-7-3-5-9-43(41)51)15-23-39(35)47(45)48-40-24-16-34(28-36(40)18-26-46(48)54-2)32-13-21-38(22-14-32)52-30-50-42-8-4-6-10-44(42)52/h3-30H,1-2H3
InChIKeyVXZWKFNFXWYTQK-UHFFFAOYSA-N
MW698.83 g/mol
LogP11.69
Rot. Bonds7

About 1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole

1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole (PubChem CID 59815309) has the molecular formula C48H34N4O2 and a molecular weight of 698.83 g/mol. Its IUPAC name is 1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole
PubChem CID59815309
Molecular FormulaC48H34N4O2
Molecular Weight698.83 g/mol
Exact Mass698.27
IUPAC Name1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole
SMILESCOc1ccc2cc(-c3ccc(-n4cnc5ccccc54)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(-n4cnc5ccccc54)cc3)ccc12
InChIInChI=1S/C48H34N4O2/c1-53-45-25-17-35-27-33(31-11-19-37(20-12-31)51-29-49-41-7-3-5-9-43(41)51)15-23-39(35)47(45)48-40-24-16-34(28-36(40)18-26-46(48)54-2)32-13-21-38(22-14-32)52-30-50-42-8-4-6-10-44(42)52/h3-30H,1-2H3
InChIKeyVXZWKFNFXWYTQK-UHFFFAOYSA-N
XLogP11.69
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole?
The IUPAC name of 1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole (CID 59815309) is 1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole.
What is the SMILES notation for 1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole?
The canonical SMILES for 1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole is COc1ccc2cc(-c3ccc(-n4cnc5ccccc54)cc3)ccc2c1-c1c(OC)ccc2cc(-c3ccc(-n4cnc5ccccc54)cc3)ccc12.
What is the InChIKey of 1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole?
The InChIKey is VXZWKFNFXWYTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4O2/c1-53-45-25-17-35-27-33(31-11-19-37(20-12-31)51-29-49-41-7-3-5-9-43(41)51)15-23-39(35)47(45)48-40-24-16-34(28-36(40)18-26-46(48)54-2)32-13-21-38(22-14-32)52-30-50-42-8-4-6-10-44(42)52/h3-30H,1-2H3.
What are the key properties of 1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole?
1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole has a molecular weight of 698.83 g/mol, XLogP of 11.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[6-[4-(benzimidazol-1-yl)phenyl]-2-methoxynaphthalen-1-yl]-6-methoxynaphthalen-2-yl]phenyl]benzimidazole is sourced from PubChem (CID 59815309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).