2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran

C57H38O — CID 121421149

About 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran

2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 121421149) has the molecular formula C57H38O and a molecular weight of 738.93 g/mol. Its IUPAC name is 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 121421149
• Molecular Formula: C57H38O
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.29
• IUPAC Name: 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5ccccc5-c5ccc6oc7ccccc7c6c5)c5ccccc45)c3)cc2-c2cc3ccccc3cc21
• InChI: InChI=1S/C57H38O/c1-57(2)51-28-26-38(32-48(51)49-31-36-14-3-4-15-37(36)34-52(49)57)35-16-13-17-40(30-35)55-44-21-7-9-23-46(44)56(47-24-10-8-22-45(47)55)43-20-6-5-18-41(43)39-27-29-54-50(33-39)42-19-11-12-25-53(42)58-54/h3-34H,1-2H3
• InChIKey: ULJDBHDCWMNFAB-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (CID 121421149) is 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

What is the SMILES notation for 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The canonical SMILES for 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5ccccc5-c5ccc6oc7ccccc7c6c5)c5ccccc45)c3)cc2-c2cc3ccccc3cc21.

What is the InChIKey of 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The InChIKey is ULJDBHDCWMNFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38O/c1-57(2)51-28-26-38(32-48(51)49-31-36-14-3-4-15-37(36)34-52(49)57)35-16-13-17-40(30-35)55-44-21-7-9-23-46(44)56(47-24-10-8-22-45(47)55)43-20-6-5-18-41(43)39-27-29-54-50(33-39)42-19-11-12-25-53(42)58-54/h3-34H,1-2H3.

What are the key properties of 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 738.93 g/mol, XLogP of 16.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 121421149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).