21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

C118H66N8O3S — CID 146615605

About 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (PubChem CID 146615605) has the molecular formula C118H66N8O3S and a molecular weight of 1675.95 g/mol. Its IUPAC name is 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

Molecular Properties

• Compound Name: 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• PubChem CID: 146615605
• Molecular Formula: C118H66N8O3S
• Molecular Weight: 1675.95 g/mol
• Exact Mass: 1674.50
• IUPAC Name: 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• SMILES: c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C64c5ccccc5Oc5ccccc54)cc3)nc(-c3cccc4c3sc3ccc(-c5cccc(-c6nc(-c7ccc(-c8nc9ccccc9c9cc%10c(cc89)-c8ccccc8C%108c9ccccc9Oc9ccccc98)cc7)nc(-c7cccc8oc9ccccc9c78)n6)c5)cc34)n2)cc1
• InChI: InChI=1S/C118H66N8O3S/c1-2-25-69(26-3-1)111-121-112(70-55-51-67(52-56-70)108-88-63-85-75-29-4-9-37-90(75)117(96(85)65-83(88)77-31-6-15-43-98(77)119-108)92-39-11-18-46-101(92)128-102-47-19-12-40-93(102)117)125-116(124-111)82-36-23-34-79-87-62-73(59-60-106(87)130-110(79)82)72-27-22-28-74(61-72)114-122-113(123-115(126-114)81-35-24-50-105-107(81)80-33-8-17-45-100(80)127-105)71-57-53-68(54-58-71)109-89-64-86-76-30-5-10-38-91(76)118(97(86)66-84(89)78-32-7-16-44-99(78)120-109)94-41-13-20-48-103(94)129-104-49-21-14-42-95(104)118/h1-66H
• InChIKey: LMDFRHHTYKGUPY-UHFFFAOYSA-N
• XLogP: 29.67
• TPSA: 134.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.95
LogP ≤ 5	29.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The IUPAC name of 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (CID 146615605) is 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

What is the SMILES notation for 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The canonical SMILES for 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C64c5ccccc5Oc5ccccc54)cc3)nc(-c3cccc4c3sc3ccc(-c5cccc(-c6nc(-c7ccc(-c8nc9ccccc9c9cc%10c(cc89)-c8ccccc8C%108c9ccccc9Oc9ccccc98)cc7)nc(-c7cccc8oc9ccccc9c78)n6)c5)cc34)n2)cc1.

What is the InChIKey of 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The InChIKey is LMDFRHHTYKGUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H66N8O3S/c1-2-25-69(26-3-1)111-121-112(70-55-51-67(52-56-70)108-88-63-85-75-29-4-9-37-90(75)117(96(85)65-83(88)77-31-6-15-43-98(77)119-108)92-39-11-18-46-101(92)128-102-47-19-12-40-93(102)117)125-116(124-111)82-36-23-34-79-87-62-73(59-60-106(87)130-110(79)82)72-27-22-28-74(61-72)114-122-113(123-115(126-114)81-35-24-50-105-107(81)80-33-8-17-45-100(80)127-105)71-57-53-68(54-58-71)109-89-64-86-76-30-5-10-38-91(76)118(97(86)66-84(89)78-32-7-16-44-99(78)120-109)94-41-13-20-48-103(94)129-104-49-21-14-42-95(104)118/h1-66H.

What are the key properties of 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] has a molecular weight of 1675.95 g/mol, XLogP of 29.67, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is sourced from PubChem (CID 146615605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).