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

C51H37N5 — CID 171440440

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

5'-[4-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (PubChem CID 171440440) has the molecular formula C51H37N5 and a molecular weight of 719.89 g/mol. Its IUPAC name is 5'-[4-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 5'-[4-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• PubChem CID: 171440440
• Molecular Formula: C51H37N5
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.30
• IUPAC Name: 5'-[4-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)-c1c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7cccnc7)cc6)n5)cc4)cc3)cccc1C21CCCCC1
• InChI: InChI=1S/C51H37N5/c52-32-34-14-27-45-44(31-34)47-43(12-7-13-46(47)51(45)28-5-2-6-29-51)38-21-15-35(16-22-38)36-17-23-40(24-18-36)49-54-48(39-9-3-1-4-10-39)55-50(56-49)41-25-19-37(20-26-41)42-11-8-30-53-33-42/h1,3-4,7-27,30-31,33H,2,5-6,28-29H2
• InChIKey: QOPXVHFQZMGMFQ-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5'-[4-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (CID 171440440) is 5'-[4-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

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

The canonical SMILES for 5'-[4-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is N#Cc1ccc2c(c1)-c1c(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7cccnc7)cc6)n5)cc4)cc3)cccc1C21CCCCC1.

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

The InChIKey is QOPXVHFQZMGMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N5/c52-32-34-14-27-45-44(31-34)47-43(12-7-13-46(47)51(45)28-5-2-6-29-51)38-21-15-35(16-22-38)36-17-23-40(24-18-36)49-54-48(39-9-3-1-4-10-39)55-50(56-49)41-25-19-37(20-26-41)42-11-8-30-53-33-42/h1,3-4,7-27,30-31,33H,2,5-6,28-29H2.

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

5'-[4-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile has a molecular weight of 719.89 g/mol, XLogP of 12.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[4-[4-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 171440440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).