11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene

C47H34 — CID 123906483

About 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene

11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 123906483) has the molecular formula C47H34 and a molecular weight of 598.79 g/mol. Its IUPAC name is 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 123906483
• Molecular Formula: C47H34
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.27
• IUPAC Name: 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene
• SMILES: CCC1(CC)c2ccccc2-c2ccc(C3=C4C(=C(c5cccc6ccccc56)c5ccccc54)c4ccc5ccccc5c43)cc21
• InChI: InChI=1S/C47H34/c1-3-47(4-2)40-23-12-11-19-34(40)35-26-25-31(28-41(35)47)42-43-33-18-8-6-15-30(33)24-27-39(43)46-44(37-20-9-10-21-38(37)45(42)46)36-22-13-16-29-14-5-7-17-32(29)36/h5-28H,3-4H2,1-2H3
• InChIKey: RZNJCEVVYGVFBU-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene (CID 123906483) is 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene is CCC1(CC)c2ccccc2-c2ccc(C3=C4C(=C(c5cccc6ccccc56)c5ccccc54)c4ccc5ccccc5c43)cc21.

What is the InChIKey of 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is RZNJCEVVYGVFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34/c1-3-47(4-2)40-23-12-11-19-34(40)35-26-25-31(28-41(35)47)42-43-33-18-8-6-15-30(33)24-27-39(43)46-44(37-20-9-10-21-38(37)45(42)46)36-22-13-16-29-14-5-7-17-32(29)36/h5-28H,3-4H2,1-2H3.

What are the key properties of 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene?

11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 598.79 g/mol, XLogP of 12.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(9,9-diethylfluoren-2-yl)-3-naphthalen-1-ylpentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 123906483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).