5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline

C40H25N3O — CID 163660688

IUPAC5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5oc6cccc(-c7cccc8cnccc78)c6c5c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C40H25N3O/c1-2-9-30(10-3-1)43-36-14-5-4-13-35(36)42-40(43)27-18-16-26(17-19-27)28-20-21-37-34(24-28)39-33(12-7-15-38(39)44-37)32-11-6-8-29-25-41-23-22-31(29)32/h1-25H
InChIKeyIUCZZFGYTIUWQR-UHFFFAOYSA-N
MW563.66 g/mol
LogP10.47
Rot. Bonds4

About 5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline

5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline (PubChem CID 163660688) has the molecular formula C40H25N3O and a molecular weight of 563.66 g/mol. Its IUPAC name is 5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline.

Molecular Properties

Compound Name5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline
PubChem CID163660688
Molecular FormulaC40H25N3O
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC Name5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5oc6cccc(-c7cccc8cnccc78)c6c5c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C40H25N3O/c1-2-9-30(10-3-1)43-36-14-5-4-13-35(36)42-40(43)27-18-16-26(17-19-27)28-20-21-37-34(24-28)39-33(12-7-15-38(39)44-37)32-11-6-8-29-25-41-23-22-31(29)32/h1-25H
InChIKeyIUCZZFGYTIUWQR-UHFFFAOYSA-N
XLogP10.47
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline?
The IUPAC name of 5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline (CID 163660688) is 5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline.
What is the SMILES notation for 5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline?
The canonical SMILES for 5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline is c1ccc(-n2c(-c3ccc(-c4ccc5oc6cccc(-c7cccc8cnccc78)c6c5c4)cc3)nc3ccccc32)cc1.
What is the InChIKey of 5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline?
The InChIKey is IUCZZFGYTIUWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O/c1-2-9-30(10-3-1)43-36-14-5-4-13-35(36)42-40(43)27-18-16-26(17-19-27)28-20-21-37-34(24-28)39-33(12-7-15-38(39)44-37)32-11-6-8-29-25-41-23-22-31(29)32/h1-25H.
What are the key properties of 5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline?
5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline has a molecular weight of 563.66 g/mol, XLogP of 10.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzofuran-1-yl]isoquinoline is sourced from PubChem (CID 163660688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).