1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine

C47H36N2O — CID 144956035

About 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine

1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine (PubChem CID 144956035) has the molecular formula C47H36N2O and a molecular weight of 644.82 g/mol. Its IUPAC name is 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine.

Molecular Properties

• Compound Name: 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine
• PubChem CID: 144956035
• Molecular Formula: C47H36N2O
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.28
• IUPAC Name: 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine
• SMILES: C=C/C=C(\C=C/C)n1c2ccccc2c2cc(-c3ccc4oc5cccc(/C(C=C(c6ccccc6)c6ccccc6)=N\C)c5c4c3)ccc21
• InChI: InChI=1S/C47H36N2O/c1-4-15-36(16-5-2)49-43-23-13-12-21-37(43)40-29-34(25-27-44(40)49)35-26-28-45-41(30-35)47-38(22-14-24-46(47)50-45)42(48-3)31-39(32-17-8-6-9-18-32)33-19-10-7-11-20-33/h4-31H,1H2,2-3H3/b16-5-,36-15+,48-42-
• InChIKey: WLVVUELLBAWKCS-XBUAQCCZSA-N
• XLogP: 12.51
• TPSA: 30.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine?

The IUPAC name of 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine (CID 144956035) is 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine.

What is the SMILES notation for 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine?

The canonical SMILES for 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine is C=C/C=C(\C=C/C)n1c2ccccc2c2cc(-c3ccc4oc5cccc(/C(C=C(c6ccccc6)c6ccccc6)=N\C)c5c4c3)ccc21.

What is the InChIKey of 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine?

The InChIKey is WLVVUELLBAWKCS-XBUAQCCZSA-N. The full InChI is InChI=1S/C47H36N2O/c1-4-15-36(16-5-2)49-43-23-13-12-21-37(43)40-29-34(25-27-44(40)49)35-26-28-45-41(30-35)47-38(22-14-24-46(47)50-45)42(48-3)31-39(32-17-8-6-9-18-32)33-19-10-7-11-20-33/h4-31H,1H2,2-3H3/b16-5-,36-15+,48-42-.

What are the key properties of 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine?

1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine has a molecular weight of 644.82 g/mol, XLogP of 12.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]dibenzofuran-1-yl]-N-methyl-3,3-diphenylprop-2-en-1-imine is sourced from PubChem (CID 144956035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).