2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole

C56H47N5O — CID 139429617

IUPAC2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole
SMILESCOc1ccnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5nc6ccccc6n5C)cc4)cc(CCc4ccc(-c5nc6ccccc6n5C)cc4)c3)cc2)c1
InChIInChI=1S/C56H47N5O/c1-60-53-14-8-6-12-50(53)58-55(60)44-24-20-38(21-25-44)16-18-40-34-41(19-17-39-22-26-45(27-23-39)56-59-51-13-7-9-15-54(51)61(56)2)36-46(35-40)49-11-5-4-10-48(49)42-28-30-43(31-29-42)52-37-47(62-3)32-33-57-52/h4-15,20-37H,16-19H2,1-3H3
InChIKeyBVRWEFGAZQIPAM-UHFFFAOYSA-N
MW806.03 g/mol
LogP12.77
Rot. Bonds12

About 2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole

2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole (PubChem CID 139429617) has the molecular formula C56H47N5O and a molecular weight of 806.03 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole
PubChem CID139429617
Molecular FormulaC56H47N5O
Molecular Weight806.03 g/mol
Exact Mass805.38
IUPAC Name2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole
SMILESCOc1ccnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5nc6ccccc6n5C)cc4)cc(CCc4ccc(-c5nc6ccccc6n5C)cc4)c3)cc2)c1
InChIInChI=1S/C56H47N5O/c1-60-53-14-8-6-12-50(53)58-55(60)44-24-20-38(21-25-44)16-18-40-34-41(19-17-39-22-26-45(27-23-39)56-59-51-13-7-9-15-54(51)61(56)2)36-46(35-40)49-11-5-4-10-48(49)42-28-30-43(31-29-42)52-37-47(62-3)32-33-57-52/h4-15,20-37H,16-19H2,1-3H3
InChIKeyBVRWEFGAZQIPAM-UHFFFAOYSA-N
XLogP12.77
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.03
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole?
The IUPAC name of 2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole (CID 139429617) is 2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole is COc1ccnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-c5nc6ccccc6n5C)cc4)cc(CCc4ccc(-c5nc6ccccc6n5C)cc4)c3)cc2)c1.
What is the InChIKey of 2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole?
The InChIKey is BVRWEFGAZQIPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47N5O/c1-60-53-14-8-6-12-50(53)58-55(60)44-24-20-38(21-25-44)16-18-40-34-41(19-17-39-22-26-45(27-23-39)56-59-51-13-7-9-15-54(51)61(56)2)36-46(35-40)49-11-5-4-10-48(49)42-28-30-43(31-29-42)52-37-47(62-3)32-33-57-52/h4-15,20-37H,16-19H2,1-3H3.
What are the key properties of 2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole?
2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole has a molecular weight of 806.03 g/mol, XLogP of 12.77, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]-5-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]phenyl]ethyl]phenyl]-1-methylbenzimidazole is sourced from PubChem (CID 139429617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).