2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile

C88H60BClN8O2S2 — CID 159038494

About 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile

2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile (PubChem CID 159038494) has the molecular formula C88H60BClN8O2S2 and a molecular weight of 1371.90 g/mol. Its IUPAC name is 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
• PubChem CID: 159038494
• Molecular Formula: C88H60BClN8O2S2
• Molecular Weight: 1371.90 g/mol
• Exact Mass: 1370.41
• IUPAC Name: 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
• SMILES: CC1(C)OB(c2ccc3c(c2)C2(c4cc(C#N)ccc4S3)c3ccccc3-c3ccccc32)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.N#Cc1ccc2c(c1)C1(c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3S2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C41H24N4S.C32H26BNO2S.C15H10ClN3/c42-25-26-19-21-36-34(23-26)41(32-17-9-7-15-30(32)31-16-8-10-18-33(31)41)35-24-29(20-22-37(35)46-36)40-44-38(27-11-3-1-4-12-27)43-39(45-40)28-13-5-2-6-14-28;1-30(2)31(3,4)36-33(35-30)21-14-16-29-27(18-21)32(26-17-20(19-34)13-15-28(26)37-29)24-11-7-5-9-22(24)23-10-6-8-12-25(23)32;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-24H;5-18H,1-4H3;1-10H
• InChIKey: JVTCZHJMMXAJTC-UHFFFAOYSA-N
• XLogP: 20.12
• TPSA: 143.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.90
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile?

The IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile (CID 159038494) is 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile.

What is the SMILES notation for 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile?

The canonical SMILES for 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile is CC1(C)OB(c2ccc3c(c2)C2(c4cc(C#N)ccc4S3)c3ccccc3-c3ccccc32)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.N#Cc1ccc2c(c1)C1(c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3S2)c2ccccc2-c2ccccc21.

What is the InChIKey of 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile?

The InChIKey is JVTCZHJMMXAJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4S.C32H26BNO2S.C15H10ClN3/c42-25-26-19-21-36-34(23-26)41(32-17-9-7-15-30(32)31-16-8-10-18-33(31)41)35-24-29(20-22-37(35)46-36)40-44-38(27-11-3-1-4-12-27)43-39(45-40)28-13-5-2-6-14-28;1-30(2)31(3,4)36-33(35-30)21-14-16-29-27(18-21)32(26-17-20(19-34)13-15-28(26)37-29)24-11-7-5-9-22(24)23-10-6-8-12-25(23)32;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-24H;5-18H,1-4H3;1-10H.

What are the key properties of 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile?

2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile has a molecular weight of 1371.90 g/mol, XLogP of 20.12, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,6-diphenyl-1,3,5-triazine;7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile;7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile is sourced from PubChem (CID 159038494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).