11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene

C55H38 — CID 140724534

About 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene

11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene (PubChem CID 140724534) has the molecular formula C55H38 and a molecular weight of 698.91 g/mol. Its IUPAC name is 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene.

Molecular Properties

• Compound Name: 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
• PubChem CID: 140724534
• Molecular Formula: C55H38
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.30
• IUPAC Name: 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
• SMILES: CC1(C)c2cc3ccccc3cc2-c2cccc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc45)c3)c21
• InChI: InChI=1S/C55H38/c1-55(2)51-34-39-16-4-3-15-38(39)33-50(51)49-27-13-26-44(54(49)55)40-18-11-19-41(32-40)53-47-23-9-7-21-45(47)52(46-22-8-10-24-48(46)53)37-30-28-36(29-31-37)43-25-12-17-35-14-5-6-20-42(35)43/h3-34H,1-2H3
• InChIKey: IPUSMGVCKJTNJQ-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene?

The IUPAC name of 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene (CID 140724534) is 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene.

What is the SMILES notation for 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene?

The canonical SMILES for 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene is CC1(C)c2cc3ccccc3cc2-c2cccc(-c3cccc(-c4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc45)c3)c21.

What is the InChIKey of 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene?

The InChIKey is IPUSMGVCKJTNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38/c1-55(2)51-34-39-16-4-3-15-38(39)33-50(51)49-27-13-26-44(54(49)55)40-18-11-19-41(32-40)53-47-23-9-7-21-45(47)52(46-22-8-10-24-48(46)53)37-30-28-36(29-31-37)43-25-12-17-35-14-5-6-20-42(35)43/h3-34H,1-2H3.

What are the key properties of 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene?

11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene has a molecular weight of 698.91 g/mol, XLogP of 15.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-dimethyl-1-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene is sourced from PubChem (CID 140724534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).