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

C53H39N3 — CID 171440614

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

7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (PubChem CID 171440614) has the molecular formula C53H39N3 and a molecular weight of 717.92 g/mol. Its IUPAC name is 7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• PubChem CID: 171440614
• Molecular Formula: C53H39N3
• Molecular Weight: 717.92 g/mol
• Exact Mass: 717.31
• IUPAC Name: 7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3cccc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)c4)c3)ccc1-2
• InChI: InChI=1S/C53H39N3/c54-35-36-20-26-46-47-27-25-44(33-49(47)53(48(46)30-36)28-8-3-9-29-53)42-17-10-16-41(31-42)43-18-11-19-45(32-43)51-34-50(55-52(56-51)40-14-6-2-7-15-40)39-23-21-38(22-24-39)37-12-4-1-5-13-37/h1-2,4-7,10-27,30-34H,3,8-9,28-29H2
• InChIKey: KLWFKBQWFLUMLJ-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.92
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (CID 171440614) is 7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

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

The canonical SMILES for 7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3cccc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)c4)c3)ccc1-2.

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

The InChIKey is KLWFKBQWFLUMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3/c54-35-36-20-26-46-47-27-25-44(33-49(47)53(48(46)30-36)28-8-3-9-29-53)42-17-10-16-41(31-42)43-18-11-19-45(32-43)51-34-50(55-52(56-51)40-14-6-2-7-15-40)39-23-21-38(22-24-39)37-12-4-1-5-13-37/h1-2,4-7,10-27,30-34H,3,8-9,28-29H2.

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

7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile has a molecular weight of 717.92 g/mol, XLogP of 13.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 171440614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).