2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]

C62H44F2 — CID 167165108

About 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]

2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane] (PubChem CID 167165108) has the molecular formula C62H44F2 and a molecular weight of 827.03 g/mol. Its IUPAC name is 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane].

Molecular Properties

• Compound Name: 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]
• PubChem CID: 167165108
• Molecular Formula: C62H44F2
• Molecular Weight: 827.03 g/mol
• Exact Mass: 826.34
• IUPAC Name: 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]
• SMILES: Fc1ccc2c(c1)C1(c3cc(F)cc(-c4cccc(-c5ccc(-c6c7ccccc7c(-c7ccc8ccccc8c7)c7ccccc67)c6ccccc56)c4)c3-2)C2CCC3CC(C2)CC31
• InChI: InChI=1S/C62H44F2/c63-44-24-25-54-57(34-44)62(43-23-22-41-28-36(29-43)30-56(41)62)58-35-45(64)33-55(61(54)58)40-13-9-12-39(32-40)46-26-27-53(48-15-4-3-14-47(46)48)60-51-18-7-5-16-49(51)59(50-17-6-8-19-52(50)60)42-21-20-37-10-1-2-11-38(37)31-42/h1-21,24-27,31-36,41,43,56H,22-23,28-30H2
• InChIKey: OOZNXKPJPZQBCS-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.03
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]?

The IUPAC name of 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane] (CID 167165108) is 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane].

What is the SMILES notation for 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]?

The canonical SMILES for 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane] is Fc1ccc2c(c1)C1(c3cc(F)cc(-c4cccc(-c5ccc(-c6c7ccccc7c(-c7ccc8ccccc8c7)c7ccccc67)c6ccccc56)c4)c3-2)C2CCC3CC(C2)CC31.

What is the InChIKey of 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]?

The InChIKey is OOZNXKPJPZQBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44F2/c63-44-24-25-54-57(34-44)62(43-23-22-41-28-36(29-43)30-56(41)62)58-35-45(64)33-55(61(54)58)40-13-9-12-39(32-40)46-26-27-53(48-15-4-3-14-47(46)48)60-51-18-7-5-16-49(51)59(50-17-6-8-19-52(50)60)42-21-20-37-10-1-2-11-38(37)31-42/h1-21,24-27,31-36,41,43,56H,22-23,28-30H2.

What are the key properties of 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane]?

2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane] has a molecular weight of 827.03 g/mol, XLogP of 16.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-difluoro-4-[3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]phenyl]spiro[fluorene-9,7'-tricyclo[4.3.1.03,8]decane] is sourced from PubChem (CID 167165108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).