bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine)

C66H66N6O8 — CID 139073090

About bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine)

bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine) (PubChem CID 139073090) has the molecular formula C66H66N6O8 and a molecular weight of 1071.29 g/mol. Its IUPAC name is bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine).

Molecular Properties

• Compound Name: bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine)
• PubChem CID: 139073090
• Molecular Formula: C66H66N6O8
• Molecular Weight: 1071.29 g/mol
• Exact Mass: 1070.49
• IUPAC Name: bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine)
• SMILES: C=CCc1cc(Cn2c(-c3cc(CC=C)cc(OC)c3O)nc3ccccc32)c(O)c(OC)c1.C=CCc1cc(Cn2c(-c3cc(CC=C)cc(OC)c3O)nc3ccccc32)c(O)c(OC)c1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/2C28H28N2O4.2C5H5N/c2*1-5-9-18-13-20(26(31)24(15-18)33-3)17-30-23-12-8-7-11-22(23)29-28(30)21-14-19(10-6-2)16-25(34-4)27(21)32;2*1-2-4-6-5-3-1/h2*5-8,11-16,31-32H,1-2,9-10,17H2,3-4H3;2*1-5H
• InChIKey: QJJGBTUPXPMBSF-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 179.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.29
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine)?

The IUPAC name of bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine) (CID 139073090) is bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine).

What is the SMILES notation for bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine)?

The canonical SMILES for bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine) is C=CCc1cc(Cn2c(-c3cc(CC=C)cc(OC)c3O)nc3ccccc32)c(O)c(OC)c1.C=CCc1cc(Cn2c(-c3cc(CC=C)cc(OC)c3O)nc3ccccc32)c(O)c(OC)c1.c1ccncc1.c1ccncc1.

What is the InChIKey of bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine)?

The InChIKey is QJJGBTUPXPMBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H28N2O4.2C5H5N/c2*1-5-9-18-13-20(26(31)24(15-18)33-3)17-30-23-12-8-7-11-22(23)29-28(30)21-14-19(10-6-2)16-25(34-4)27(21)32;2*1-2-4-6-5-3-1/h2*5-8,11-16,31-32H,1-2,9-10,17H2,3-4H3;2*1-5H.

What are the key properties of bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine)?

bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine) has a molecular weight of 1071.29 g/mol, XLogP of 13.44, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)benzimidazol-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol);bis(pyridine) is sourced from PubChem (CID 139073090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).