4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile

C53H42N2 — CID 168798695

About 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile

4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile (PubChem CID 168798695) has the molecular formula C53H42N2 and a molecular weight of 706.93 g/mol. Its IUPAC name is 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile
• PubChem CID: 168798695
• Molecular Formula: C53H42N2
• Molecular Weight: 706.93 g/mol
• Exact Mass: 706.33
• IUPAC Name: 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile
• SMILES: Cc1cccc(-c2cc(-c3ccc(-c4ccc5c(c4)-c4ccc(-c6ccc(C#N)cc6)cc4C54C5CC6CC(C5)CC4C6)cc3)cc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C53H42N2/c1-33-6-5-9-43(22-33)52-31-44(30-51(55-52)40-7-3-2-4-8-40)39-16-14-38(15-17-39)41-19-21-49-48(28-41)47-20-18-42(37-12-10-34(32-54)11-13-37)29-50(47)53(49)45-24-35-23-36(26-45)27-46(53)25-35/h2-22,28-31,35-36,45-46H,23-27H2,1H3
• InChIKey: XWZRUFHWPCMAGX-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 36.68 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile?

The IUPAC name of 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile (CID 168798695) is 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile.

What is the SMILES notation for 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile?

The canonical SMILES for 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile is Cc1cccc(-c2cc(-c3ccc(-c4ccc5c(c4)-c4ccc(-c6ccc(C#N)cc6)cc4C54C5CC6CC(C5)CC4C6)cc3)cc(-c3ccccc3)n2)c1.

What is the InChIKey of 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile?

The InChIKey is XWZRUFHWPCMAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N2/c1-33-6-5-9-43(22-33)52-31-44(30-51(55-52)40-7-3-2-4-8-40)39-16-14-38(15-17-39)41-19-21-49-48(28-41)47-20-18-42(37-12-10-34(32-54)11-13-37)29-50(47)53(49)45-24-35-23-36(26-45)27-46(53)25-35/h2-22,28-31,35-36,45-46H,23-27H2,1H3.

What are the key properties of 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile?

4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile has a molecular weight of 706.93 g/mol, XLogP of 13.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6'-[4-[2-(3-methylphenyl)-6-phenyl-4-pyridinyl]phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]benzonitrile is sourced from PubChem (CID 168798695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).