5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

C59H43N3 — CID 171440676

About 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (PubChem CID 171440676) has the molecular formula C59H43N3 and a molecular weight of 794.01 g/mol. Its IUPAC name is 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• PubChem CID: 171440676
• Molecular Formula: C59H43N3
• Molecular Weight: 794.01 g/mol
• Exact Mass: 793.35
• IUPAC Name: 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)C1(CCCCC1)c1cccc(-c3ccc(-c4cccc(-c5cccc(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccccc7)n6)c5)c4)cc3)c1-2
• InChI: InChI=1S/C59H43N3/c60-39-40-23-32-52-54(35-40)59(33-8-3-9-34-59)53-22-12-21-51(57(52)53)44-28-24-43(25-29-44)47-17-10-18-48(36-47)49-19-11-20-50(37-49)56-38-55(61-58(62-56)46-15-6-2-7-16-46)45-30-26-42(27-31-45)41-13-4-1-5-14-41/h1-2,4-7,10-32,35-38H,3,8-9,33-34H2
• InChIKey: XIGAYDZPANKDJU-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.01
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The IUPAC name of 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (CID 171440676) is 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

What is the SMILES notation for 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The canonical SMILES for 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCCCC1)c1cccc(-c3ccc(-c4cccc(-c5cccc(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(-c7ccccc7)n6)c5)c4)cc3)c1-2.

What is the InChIKey of 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The InChIKey is XIGAYDZPANKDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N3/c60-39-40-23-32-52-54(35-40)59(33-8-3-9-34-59)53-22-12-21-51(57(52)53)44-28-24-43(25-29-44)47-17-10-18-48(36-47)49-19-11-20-50(37-49)56-38-55(61-58(62-56)46-15-6-2-7-16-46)45-30-26-42(27-31-45)41-13-4-1-5-14-41/h1-2,4-7,10-32,35-38H,3,8-9,33-34H2.

What are the key properties of 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile has a molecular weight of 794.01 g/mol, XLogP of 15.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[4-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 171440676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).