4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran

C57H38O — CID 121421355

About 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran

4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 121421355) has the molecular formula C57H38O and a molecular weight of 738.93 g/mol. Its IUPAC name is 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 121421355
• Molecular Formula: C57H38O
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.29
• IUPAC Name: 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: CC1(C)c2c(-c3ccc(-c4c5ccccc5c(-c5cccc(-c6cccc7c6oc6ccccc67)c5)c5ccccc45)cc3)cccc2-c2ccc3ccccc3c21
• InChI: InChI=1S/C57H38O/c1-57(2)54-41(23-12-25-48(54)49-33-32-35-14-3-4-17-40(35)55(49)57)36-28-30-37(31-29-36)52-44-19-5-7-21-46(44)53(47-22-8-6-20-45(47)52)39-16-11-15-38(34-39)42-24-13-26-50-43-18-9-10-27-51(43)58-56(42)50/h3-34H,1-2H3
• InChIKey: QSNZQKBEXDIPNX-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 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (CID 121421355) is 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

What is the SMILES notation for 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The canonical SMILES for 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is CC1(C)c2c(-c3ccc(-c4c5ccccc5c(-c5cccc(-c6cccc7c6oc6ccccc67)c5)c5ccccc45)cc3)cccc2-c2ccc3ccccc3c21.

What is the InChIKey of 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

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

What are the key properties of 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-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 4-[3-[10-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 121421355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).