9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

C116H69N7S2 — CID 167178429

About 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 167178429) has the molecular formula C116H69N7S2 and a molecular weight of 1625.01 g/mol. Its IUPAC name is 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 167178429
• Molecular Formula: C116H69N7S2
• Molecular Weight: 1625.01 g/mol
• Exact Mass: 1623.51
• IUPAC Name: 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c6ccc(-c7cccc(-c8nc(-c9ccc(-c%10ccc%11c(c%10)C%10(c%12ccccc%12S%11)c%11ccccc%11-c%11ccccc%11%10)cc9)nc(-c9ccc(-n%10c%11ccccc%11c%11ccccc%11%10)cc9)n8)c7)cc6c6ccccc6c5c4)cc3)nc(-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
• InChI: InChI=1S/C116H69N7S2/c1-2-24-72(25-3-1)109-117-112(122-114(121-109)92-36-23-43-101-108(92)125-106-47-21-17-42-100(106)115(101)95-37-12-6-30-86(95)87-31-7-13-38-96(87)115)74-52-48-70(49-53-74)77-58-63-84-85-64-59-78(68-94(85)83-29-5-4-28-82(83)93(84)67-77)76-26-22-27-80(66-76)113-119-110(118-111(120-113)75-56-61-81(62-57-75)123-103-44-18-10-34-90(103)91-35-11-19-45-104(91)123)73-54-50-71(51-55-73)79-60-65-107-102(69-79)116(99-41-16-20-46-105(99)124-107)97-39-14-8-32-88(97)89-33-9-15-40-98(89)116/h1-69H
• InChIKey: VPEXEJWSAVNWGW-UHFFFAOYSA-N
• XLogP: 29.27
• TPSA: 82.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1625.01
LogP ≤ 5	29.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 167178429) is 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is c1ccc(-c2nc(-c3ccc(-c4ccc5c6ccc(-c7cccc(-c8nc(-c9ccc(-c%10ccc%11c(c%10)C%10(c%12ccccc%12S%11)c%11ccccc%11-c%11ccccc%11%10)cc9)nc(-c9ccc(-n%10c%11ccccc%11c%11ccccc%11%10)cc9)n8)c7)cc6c6ccccc6c5c4)cc3)nc(-c3cccc4c3Sc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.

What is the InChIKey of 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is VPEXEJWSAVNWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H69N7S2/c1-2-24-72(25-3-1)109-117-112(122-114(121-109)92-36-23-43-101-108(92)125-106-47-21-17-42-100(106)115(101)95-37-12-6-30-86(95)87-31-7-13-38-96(87)115)74-52-48-70(49-53-74)77-58-63-84-85-64-59-78(68-94(85)83-29-5-4-28-82(83)93(84)67-77)76-26-22-27-80(66-76)113-119-110(118-111(120-113)75-56-61-81(62-57-75)123-103-44-18-10-34-90(103)91-35-11-19-45-104(91)123)73-54-50-71(51-55-73)79-60-65-107-102(69-79)116(99-41-16-20-46-105(99)124-107)97-39-14-8-32-88(97)89-33-9-15-40-98(89)116/h1-69H.

What are the key properties of 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 1625.01 g/mol, XLogP of 29.27, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[3-[7-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazin-2-yl)phenyl]triphenylen-2-yl]phenyl]-6-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 167178429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).