1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene

C70H40 — CID 58908206

About 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene

1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene (PubChem CID 58908206) has the molecular formula C70H40 and a molecular weight of 881.09 g/mol. Its IUPAC name is 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene.

Molecular Properties

• Compound Name: 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
• PubChem CID: 58908206
• Molecular Formula: C70H40
• Molecular Weight: 881.09 g/mol
• Exact Mass: 880.31
• IUPAC Name: 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
• SMILES: c1ccc(-c2ccccc2-c2ccc3ccc4c(-c5ccc6ccc7c(-c8ccc9ccc%10c(-c%11cccc%12ccccc%11%12)ccc%11ccc8c9c%11%10)ccc8ccc5c6c87)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C70H40/c1-2-9-41(10-3-1)49-14-6-7-15-51(49)53-29-17-43-25-37-61-55(31-19-45-23-35-59(53)65(43)67(45)61)57-33-21-47-28-40-64-58(34-22-48-27-39-63(57)69(47)70(48)64)56-32-20-46-24-36-60-54(30-18-44-26-38-62(56)68(46)66(44)60)52-16-8-12-42-11-4-5-13-50(42)52/h1-40H
• InChIKey: WHSPCCTWHAUSHW-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.09
LogP ≤ 5	19.87
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 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene?

The IUPAC name of 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene (CID 58908206) is 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene.

What is the SMILES notation for 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene?

The canonical SMILES for 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene is c1ccc(-c2ccccc2-c2ccc3ccc4c(-c5ccc6ccc7c(-c8ccc9ccc%10c(-c%11cccc%12ccccc%11%12)ccc%11ccc8c9c%11%10)ccc8ccc5c6c87)ccc5ccc2c3c54)cc1.

What is the InChIKey of 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene?

The InChIKey is WHSPCCTWHAUSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40/c1-2-9-41(10-3-1)49-14-6-7-15-51(49)53-29-17-43-25-37-61-55(31-19-45-23-35-59(53)65(43)67(45)61)57-33-21-47-28-40-64-58(34-22-48-27-39-63(57)69(47)70(48)64)56-32-20-46-24-36-60-54(30-18-44-26-38-62(56)68(46)66(44)60)52-16-8-12-42-11-4-5-13-50(42)52/h1-40H.

What are the key properties of 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene?

1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene has a molecular weight of 881.09 g/mol, XLogP of 19.87, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene is sourced from PubChem (CID 58908206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).