7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

C56H40N4 — CID 171440509

About 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (PubChem CID 171440509) has the molecular formula C56H40N4 and a molecular weight of 768.96 g/mol. Its IUPAC name is 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• PubChem CID: 171440509
• Molecular Formula: C56H40N4
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.33
• IUPAC Name: 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)ccc1-2
• InChI: InChI=1S/C56H40N4/c57-35-37-15-25-49-50-26-24-43(33-52(50)56(51(49)32-37)29-7-2-8-30-56)46-28-27-45(47-13-5-6-14-48(46)47)39-18-22-41(23-19-39)54-34-53(59-55(60-54)42-10-3-1-4-11-42)40-20-16-38(17-21-40)44-12-9-31-58-36-44/h1,3-6,9-28,31-34,36H,2,7-8,29-30H2
• InChIKey: BRMLNNLLBLWLRY-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The IUPAC name of 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (CID 171440509) is 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

What is the SMILES notation for 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The canonical SMILES for 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7cccnc7)cc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)ccc1-2.

What is the InChIKey of 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

The InChIKey is BRMLNNLLBLWLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4/c57-35-37-15-25-49-50-26-24-43(33-52(50)56(51(49)32-37)29-7-2-8-30-56)46-28-27-45(47-13-5-6-14-48(46)47)39-18-22-41(23-19-39)54-34-53(59-55(60-54)42-10-3-1-4-11-42)40-20-16-38(17-21-40)44-12-9-31-58-36-44/h1,3-6,9-28,31-34,36H,2,7-8,29-30H2.

What are the key properties of 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?

7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile has a molecular weight of 768.96 g/mol, XLogP of 14.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 171440509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).