1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene

C63H40 — CID 170778639

About 1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene

1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene (PubChem CID 170778639) has the molecular formula C63H40 and a molecular weight of 797.01 g/mol. Its IUPAC name is 1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene.

Molecular Properties

• Compound Name: 1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene
• PubChem CID: 170778639
• Molecular Formula: C63H40
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.31
• IUPAC Name: 1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc(-c5ccc6ccc7c(-c8cccc(-c9cccc%10ccccc9%10)c8)ccc8ccc5c6c87)c4)cc32)cc1
• InChI: InChI=1S/C63H40/c1-3-20-49(21-4-1)63(50-22-5-2-6-23-50)59-27-10-9-25-55(59)56-35-32-45(40-60(56)63)44-16-11-17-46(38-44)53-33-28-42-31-37-58-54(34-29-43-30-36-57(53)61(42)62(43)58)48-19-12-18-47(39-48)52-26-13-15-41-14-7-8-24-51(41)52/h1-40H
• InChIKey: GUNRYDVABGUDLA-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	16.77
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-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene?

The IUPAC name of 1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene (CID 170778639) is 1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene.

What is the SMILES notation for 1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene?

The canonical SMILES for 1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc(-c5ccc6ccc7c(-c8cccc(-c9cccc%10ccccc9%10)c8)ccc8ccc5c6c87)c4)cc32)cc1.

What is the InChIKey of 1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene?

The InChIKey is GUNRYDVABGUDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40/c1-3-20-49(21-4-1)63(50-22-5-2-6-23-50)59-27-10-9-25-55(59)56-35-32-45(40-60(56)63)44-16-11-17-46(38-44)53-33-28-42-31-37-58-54(34-29-43-30-36-57(53)61(42)62(43)58)48-19-12-18-47(39-48)52-26-13-15-41-14-7-8-24-51(41)52/h1-40H.

What are the key properties of 1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene?

1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene has a molecular weight of 797.01 g/mol, XLogP of 16.77, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene is sourced from PubChem (CID 170778639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).