7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene

C63H42 — CID 123322545

About 7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene

7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene (PubChem CID 123322545) has the molecular formula C63H42 and a molecular weight of 799.03 g/mol. Its IUPAC name is 7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene.

Molecular Properties

• Compound Name: 7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene
• PubChem CID: 123322545
• Molecular Formula: C63H42
• Molecular Weight: 799.03 g/mol
• Exact Mass: 798.33
• IUPAC Name: 7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene
• SMILES: CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3c4ccccc4c(-c4ccccc4-c4cccc5ccccc45)c4ccccc34)c3ccccc13)c1ccccc21
• InChI: InChI=1S/C63H42/c1-63(2)56-37-18-17-35-54(56)60-45-26-8-6-24-43(45)55(38-57(60)63)59-48-29-11-15-33-52(48)62(53-34-16-12-30-49(53)59)61-50-31-13-9-27-46(50)58(47-28-10-14-32-51(47)61)44-25-7-5-23-42(44)41-36-19-21-39-20-3-4-22-40(39)41/h3-38H,1-2H3
• InChIKey: YEKOOHVCXKAFGD-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	17.58
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-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene?

The IUPAC name of 7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene (CID 123322545) is 7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene.

What is the SMILES notation for 7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene?

The canonical SMILES for 7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene is CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3c4ccccc4c(-c4ccccc4-c4cccc5ccccc45)c4ccccc34)c3ccccc13)c1ccccc21.

What is the InChIKey of 7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene?

The InChIKey is YEKOOHVCXKAFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42/c1-63(2)56-37-18-17-35-54(56)60-45-26-8-6-24-43(45)55(38-57(60)63)59-48-29-11-15-33-52(48)62(53-34-16-12-30-49(53)59)61-50-31-13-9-27-46(50)58(47-28-10-14-32-51(47)61)44-25-7-5-23-42(44)41-36-19-21-39-20-3-4-22-40(39)41/h3-38H,1-2H3.

What are the key properties of 7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene?

7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene has a molecular weight of 799.03 g/mol, XLogP of 17.58, 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-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene is sourced from PubChem (CID 123322545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).