2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]

C63H38 — CID 170778750

About 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]

2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene] (PubChem CID 170778750) has the molecular formula C63H38 and a molecular weight of 795.00 g/mol. Its IUPAC name is 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene].

Molecular Properties

• Compound Name: 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]
• PubChem CID: 170778750
• Molecular Formula: C63H38
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.30
• IUPAC Name: 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]
• SMILES: c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(-c2ccc3ccc4c(-c5ccc(-c6ccc7ccccc7c6)cc5)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C63H38/c1-2-11-44-36-46(25-22-39(44)10-1)40-20-23-41(24-21-40)49-31-26-42-29-35-56-50(32-27-43-28-34-55(49)61(42)62(43)56)48-13-9-12-45(37-48)47-30-33-54-53-16-5-8-19-59(53)63(60(54)38-47)57-17-6-3-14-51(57)52-15-4-7-18-58(52)63/h1-38H
• InChIKey: NSBKQPBIFOGUQJ-UHFFFAOYSA-N
• XLogP: 16.75
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	16.75
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 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]?

The IUPAC name of 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene] (CID 170778750) is 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene].

What is the SMILES notation for 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]?

The canonical SMILES for 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene] is c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(-c2ccc3ccc4c(-c5ccc(-c6ccc7ccccc7c6)cc5)ccc5ccc2c3c54)c1.

What is the InChIKey of 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]?

The InChIKey is NSBKQPBIFOGUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38/c1-2-11-44-36-46(25-22-39(44)10-1)40-20-23-41(24-21-40)49-31-26-42-29-35-56-50(32-27-43-28-34-55(49)61(42)62(43)56)48-13-9-12-45(37-48)47-30-33-54-53-16-5-8-19-59(53)63(60(54)38-47)57-17-6-3-14-51(57)52-15-4-7-18-58(52)63/h1-38H.

What are the key properties of 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]?

2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene] has a molecular weight of 795.00 g/mol, XLogP of 16.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene] is sourced from PubChem (CID 170778750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).