1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole

C66H50N2O — CID 178110294

About 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole

1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole (PubChem CID 178110294) has the molecular formula C66H50N2O and a molecular weight of 887.14 g/mol. Its IUPAC name is 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole.

Molecular Properties

• Compound Name: 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole
• PubChem CID: 178110294
• Molecular Formula: C66H50N2O
• Molecular Weight: 887.14 g/mol
• Exact Mass: 886.39
• IUPAC Name: 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole
• SMILES: C=C/C=C\c1c(C)n(-c2ccc3c4ccccc4c4ccccc4c3c2)c2ccc3c(c12)c1c(-c2ccc4oc5ccccc5c4c2)cccc1n3-c1cccc(C(C)CC)c1-c1ccccc1C
• InChI: InChI=1S/C66H50N2O/c1-6-8-20-47-42(5)67(44-33-34-53-51-24-12-11-22-49(51)50-23-13-14-25-52(50)55(53)39-44)59-35-36-60-66(64(47)59)65-48(43-32-37-62-56(38-43)54-26-15-16-31-61(54)69-62)28-18-30-58(65)68(60)57-29-17-27-45(40(3)7-2)63(57)46-21-10-9-19-41(46)4/h6,8-40H,1,7H2,2-5H3/b20-8-
• InChIKey: LMOGIUBDOMFALE-ZBKNUEDVSA-N
• XLogP: 18.75
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.14
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole?

The IUPAC name of 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole (CID 178110294) is 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole.

What is the SMILES notation for 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole?

The canonical SMILES for 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole is C=C/C=C\c1c(C)n(-c2ccc3c4ccccc4c4ccccc4c3c2)c2ccc3c(c12)c1c(-c2ccc4oc5ccccc5c4c2)cccc1n3-c1cccc(C(C)CC)c1-c1ccccc1C.

What is the InChIKey of 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole?

The InChIKey is LMOGIUBDOMFALE-ZBKNUEDVSA-N. The full InChI is InChI=1S/C66H50N2O/c1-6-8-20-47-42(5)67(44-33-34-53-51-24-12-11-22-49(51)50-23-13-14-25-52(50)55(53)39-44)59-35-36-60-66(64(47)59)65-48(43-32-37-62-56(38-43)54-26-15-16-31-61(54)69-62)28-18-30-58(65)68(60)57-29-17-27-45(40(3)7-2)63(57)46-21-10-9-19-41(46)4/h6,8-40H,1,7H2,2-5H3/b20-8-.

What are the key properties of 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole?

1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole has a molecular weight of 887.14 g/mol, XLogP of 18.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1Z)-buta-1,3-dienyl]-6-[3-butan-2-yl-2-(2-methylphenyl)phenyl]-10-dibenzofuran-2-yl-2-methyl-3-triphenylen-2-ylpyrrolo[2,3-c]carbazole is sourced from PubChem (CID 178110294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).