buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene

C50H40O — CID 144627482

About buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene

buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene (PubChem CID 144627482) has the molecular formula C50H40O and a molecular weight of 656.87 g/mol. Its IUPAC name is buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene.

Molecular Properties

• Compound Name: buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene
• PubChem CID: 144627482
• Molecular Formula: C50H40O
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.31
• IUPAC Name: buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene
• SMILES: C=CC.C=CC=C.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)cc32)cc1
• InChI: InChI=1S/C43H28O.C4H6.C3H6/c1-3-15-32(16-4-1)43(33-17-5-2-6-18-33)39-23-9-7-19-35(39)36-26-25-30(28-40(36)43)29-13-11-14-31(27-29)34-21-12-22-38-37-20-8-10-24-41(37)44-42(34)38;1-3-4-2;1-3-2/h1-28H;3-4H,1-2H2;3H,1H2,2H3
• InChIKey: IMDIJOYIPXSVJL-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene?

The IUPAC name of buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene (CID 144627482) is buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene.

What is the SMILES notation for buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene?

The canonical SMILES for buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene is C=CC.C=CC=C.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)cc32)cc1.

What is the InChIKey of buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene?

The InChIKey is IMDIJOYIPXSVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28O.C4H6.C3H6/c1-3-15-32(16-4-1)43(33-17-5-2-6-18-33)39-23-9-7-19-35(39)36-26-25-30(28-40(36)43)29-13-11-14-31(27-29)34-21-12-22-38-37-20-8-10-24-41(37)44-42(34)38;1-3-4-2;1-3-2/h1-28H;3-4H,1-2H2;3H,1H2,2H3.

What are the key properties of buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene?

buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene has a molecular weight of 656.87 g/mol, XLogP of 13.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;4-[3-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran;prop-1-ene is sourced from PubChem (CID 144627482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).