7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene

C55H38 — CID 163434159

About 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene

7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene (PubChem CID 163434159) has the molecular formula C55H38 and a molecular weight of 698.91 g/mol. Its IUPAC name is 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene.

Molecular Properties

• Compound Name: 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
• PubChem CID: 163434159
• Molecular Formula: C55H38
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.30
• IUPAC Name: 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
• SMILES: CC1(C)c2ccccc2-c2c1cc(-c1ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6ccccc6c5)c4)c4ccccc34)cc1)c1ccccc21
• InChI: InChI=1S/C55H38/c1-55(2)50-25-12-11-24-48(50)54-43-19-6-5-18-42(43)49(34-51(54)55)36-27-29-37(30-28-36)52-44-20-7-9-22-46(44)53(47-23-10-8-21-45(47)52)41-17-13-16-39(33-41)40-31-26-35-14-3-4-15-38(35)32-40/h3-34H,1-2H3
• InChIKey: PQMNTNSXQIWELB-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 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene?

The IUPAC name of 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene (CID 163434159) is 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene.

What is the SMILES notation for 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene?

The canonical SMILES for 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene is CC1(C)c2ccccc2-c2c1cc(-c1ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6ccccc6c5)c4)c4ccccc34)cc1)c1ccccc21.

What is the InChIKey of 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene?

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

What are the key properties of 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene?

7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]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 7,7-dimethyl-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene is sourced from PubChem (CID 163434159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).