11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene

C55H38 — CID 163947957

About 11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene

11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene (PubChem CID 163947957) has the molecular formula C55H38 and a molecular weight of 698.91 g/mol. Its IUPAC name is 11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene.

Molecular Properties

• Compound Name: 11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene
• PubChem CID: 163947957
• Molecular Formula: C55H38
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.30
• IUPAC Name: 11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene
• SMILES: CC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccccc6)c6ccccc56)c5ccccc45)cc3)ccc2-c2ccc3ccccc3c21
• InChI: InChI=1S/C55H38/c1-55(2)51-34-39(29-30-44(51)50-31-28-37-16-6-7-17-41(37)54(50)55)35-24-26-38(27-25-35)52-45-20-10-12-22-47(45)53(48-23-13-11-21-46(48)52)49-33-32-40(36-14-4-3-5-15-36)42-18-8-9-19-43(42)49/h3-34H,1-2H3
• InChIKey: QSMHLBOJNVTJLT-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-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene?

The IUPAC name of 11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene (CID 163947957) is 11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene.

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

The canonical SMILES for 11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene is CC1(C)c2cc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccccc6)c6ccccc56)c5ccccc45)cc3)ccc2-c2ccc3ccccc3c21.

What is the InChIKey of 11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene?

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

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

11,11-dimethyl-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]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-9-[4-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]benzo[a]fluorene is sourced from PubChem (CID 163947957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).