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

C52H38N4 — CID 171440591

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

5'-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (PubChem CID 171440591) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 5'-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 5'-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• PubChem CID: 171440591
• Molecular Formula: C52H38N4
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.31
• IUPAC Name: 5'-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
• SMILES: N#Cc1ccc2c(c1)-c1c(-c3cccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)c3)cccc1C21CCCCC1
• InChI: InChI=1S/C52H38N4/c53-34-35-20-29-46-45(32-35)48-44(18-11-19-47(48)52(46)30-8-3-9-31-52)43-17-10-16-42(33-43)38-23-21-36(22-24-38)37-25-27-41(28-26-37)51-55-49(39-12-4-1-5-13-39)54-50(56-51)40-14-6-2-7-15-40/h1-2,4-7,10-29,32-33H,3,8-9,30-31H2
• InChIKey: VAFQNOHFDRETKN-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5'-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile (CID 171440591) is 5'-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile.

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

The canonical SMILES for 5'-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is N#Cc1ccc2c(c1)-c1c(-c3cccc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)c3)cccc1C21CCCCC1.

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

The InChIKey is VAFQNOHFDRETKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4/c53-34-35-20-29-46-45(32-35)48-44(18-11-19-47(48)52(46)30-8-3-9-31-52)43-17-10-16-42(33-43)38-23-21-36(22-24-38)37-25-27-41(28-26-37)51-55-49(39-12-4-1-5-13-39)54-50(56-51)40-14-6-2-7-15-40/h1-2,4-7,10-29,32-33H,3,8-9,30-31H2.

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

5'-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile has a molecular weight of 718.90 g/mol, XLogP of 12.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile is sourced from PubChem (CID 171440591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).