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

C57H41N3 — CID 171440663

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

7'-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (PubChem CID 171440663) has the molecular formula C57H41N3 and a molecular weight of 767.98 g/mol. Its IUPAC name is 7'-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 7'-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• PubChem CID: 171440663
• Molecular Formula: C57H41N3
• Molecular Weight: 767.98 g/mol
• Exact Mass: 767.33
• IUPAC Name: 7'-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)-c1ccc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)cc1C21CCCCC1
• InChI: InChI=1S/C57H41N3/c58-37-38-18-31-52-51(34-38)50-28-27-45(35-53(50)57(52)32-10-3-11-33-57)47-30-29-46(48-16-8-9-17-49(47)48)41-21-25-43(26-22-41)55-36-54(59-56(60-55)44-14-6-2-7-15-44)42-23-19-40(20-24-42)39-12-4-1-5-13-39/h1-2,4-9,12-31,34-36H,3,10-11,32-33H2
• InChIKey: JZHDOOXFJNXGGZ-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.98
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 7'-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (CID 171440663) is 7'-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

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

The canonical SMILES for 7'-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is N#Cc1ccc2c(c1)-c1ccc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)cc1C21CCCCC1.

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

The InChIKey is JZHDOOXFJNXGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N3/c58-37-38-18-31-52-51(34-38)50-28-27-45(35-53(50)57(52)32-10-3-11-33-57)47-30-29-46(48-16-8-9-17-49(47)48)41-21-25-43(26-22-41)55-36-54(59-56(60-55)44-14-6-2-7-15-44)42-23-19-40(20-24-42)39-12-4-1-5-13-39/h1-2,4-9,12-31,34-36H,3,10-11,32-33H2.

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

7'-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile has a molecular weight of 767.98 g/mol, XLogP of 14.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 171440663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).