5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene

C53H36 — CID 58569538

About 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene

5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene (PubChem CID 58569538) has the molecular formula C53H36 and a molecular weight of 672.87 g/mol. Its IUPAC name is 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene.

Molecular Properties

• Compound Name: 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene
• PubChem CID: 58569538
• Molecular Formula: C53H36
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.28
• IUPAC Name: 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene
• SMILES: CC1(C)c2cc(-c3cccc4ccccc34)ccc2-c2ccc(-c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)c4ccccc34)cc21
• InChI: InChI=1S/C53H36/c1-53(2)50-31-35(39-21-11-14-33-12-3-5-15-38(33)39)24-26-46(50)47-27-25-36(32-51(47)53)40-28-29-45(43-18-8-7-17-42(40)43)49-30-37-23-22-34-13-4-6-16-41(34)52(37)48-20-10-9-19-44(48)49/h3-32H,1-2H3
• InChIKey: PQTYDFCYFZGKFY-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene?

The IUPAC name of 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene (CID 58569538) is 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene.

What is the SMILES notation for 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene?

The canonical SMILES for 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene is CC1(C)c2cc(-c3cccc4ccccc34)ccc2-c2ccc(-c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)c4ccccc34)cc21.

What is the InChIKey of 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene?

The InChIKey is PQTYDFCYFZGKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36/c1-53(2)50-31-35(39-21-11-14-33-12-3-5-15-38(33)39)24-26-46(50)47-27-25-36(32-51(47)53)40-28-29-45(43-18-8-7-17-42(40)43)49-30-37-23-22-34-13-4-6-16-41(34)52(37)48-20-10-9-19-44(48)49/h3-32H,1-2H3.

What are the key properties of 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene?

5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene has a molecular weight of 672.87 g/mol, XLogP of 14.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene is sourced from PubChem (CID 58569538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).