1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline

C41H35N3O2 — CID 176823620

About 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline

1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline (PubChem CID 176823620) has the molecular formula C41H35N3O2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline.

Molecular Properties

• Compound Name: 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline
• PubChem CID: 176823620
• Molecular Formula: C41H35N3O2
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.27
• IUPAC Name: 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline
• SMILES: COc1nccc2cc3c(cc12)oc1c(-c2nc4ccccc4n2-c2c(C(C)C)cc(-c4ccccc4)cc2C(C)C)cccc13
• InChI: InChI=1S/C41H35N3O2/c1-24(2)31-21-28(26-12-7-6-8-13-26)22-32(25(3)4)38(31)44-36-17-10-9-16-35(36)43-40(44)30-15-11-14-29-34-20-27-18-19-42-41(45-5)33(27)23-37(34)46-39(29)30/h6-25H,1-5H3
• InChIKey: AQYSXHFPIHJQEL-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 53.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline?

The IUPAC name of 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline (CID 176823620) is 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline.

What is the SMILES notation for 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline?

The canonical SMILES for 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline is COc1nccc2cc3c(cc12)oc1c(-c2nc4ccccc4n2-c2c(C(C)C)cc(-c4ccccc4)cc2C(C)C)cccc13.

What is the InChIKey of 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline?

The InChIKey is AQYSXHFPIHJQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N3O2/c1-24(2)31-21-28(26-12-7-6-8-13-26)22-32(25(3)4)38(31)44-36-17-10-9-16-35(36)43-40(44)30-15-11-14-29-34-20-27-18-19-42-41(45-5)33(27)23-37(34)46-39(29)30/h6-25H,1-5H3.

What are the key properties of 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline?

1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline has a molecular weight of 601.75 g/mol, XLogP of 11.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline is sourced from PubChem (CID 176823620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).