6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline

C51H37N5O — CID 129087734

IUPAC6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
SMILESCCc1nc2ccccc2n1-c1ccc(-c2cc(-c3ccc(-n4c(CC)nc5ccccc54)cc3)cc(-c3nc4ccccc4c4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C51H37N5O/c1-3-47-52-42-16-8-10-18-44(42)55(47)37-25-21-32(22-26-37)34-29-35(33-23-27-38(28-24-33)56-45-19-11-9-17-43(45)53-48(56)4-2)31-36(30-34)50-51-49(39-13-5-7-15-41(39)54-50)40-14-6-12-20-46(40)57-51/h5-31H,3-4H2,1-2H3
InChIKeyWKKZHXLDXSZFPY-UHFFFAOYSA-N
MW735.89 g/mol
LogP12.94
Rot. Bonds7

About 6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline

6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline (PubChem CID 129087734) has the molecular formula C51H37N5O and a molecular weight of 735.89 g/mol. Its IUPAC name is 6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

Compound Name6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
PubChem CID129087734
Molecular FormulaC51H37N5O
Molecular Weight735.89 g/mol
Exact Mass735.30
IUPAC Name6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
SMILESCCc1nc2ccccc2n1-c1ccc(-c2cc(-c3ccc(-n4c(CC)nc5ccccc54)cc3)cc(-c3nc4ccccc4c4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C51H37N5O/c1-3-47-52-42-16-8-10-18-44(42)55(47)37-25-21-32(22-26-37)34-29-35(33-23-27-38(28-24-33)56-45-19-11-9-17-43(45)53-48(56)4-2)31-36(30-34)50-51-49(39-13-5-7-15-41(39)54-50)40-14-6-12-20-46(40)57-51/h5-31H,3-4H2,1-2H3
InChIKeyWKKZHXLDXSZFPY-UHFFFAOYSA-N
XLogP12.94
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline?
The IUPAC name of 6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline (CID 129087734) is 6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline.
What is the SMILES notation for 6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline?
The canonical SMILES for 6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline is CCc1nc2ccccc2n1-c1ccc(-c2cc(-c3ccc(-n4c(CC)nc5ccccc54)cc3)cc(-c3nc4ccccc4c4c3oc3ccccc34)c2)cc1.
What is the InChIKey of 6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline?
The InChIKey is WKKZHXLDXSZFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N5O/c1-3-47-52-42-16-8-10-18-44(42)55(47)37-25-21-32(22-26-37)34-29-35(33-23-27-38(28-24-33)56-45-19-11-9-17-43(45)53-48(56)4-2)31-36(30-34)50-51-49(39-13-5-7-15-41(39)54-50)40-14-6-12-20-46(40)57-51/h5-31H,3-4H2,1-2H3.
What are the key properties of 6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline?
6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline has a molecular weight of 735.89 g/mol, XLogP of 12.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 129087734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).