2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine

C95H61N7O2S — CID 163656296

IUPAC2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc(-c7ccc(-c8nc(-c9cccc(-c%10ccc%11c(c%10)-c%10c(ccc%12c%10oc%10ccccc%10%12)C%11(C)C)c9)nc(-c9ccc%10c(c9)sc9ccccc9%10)n8)cc7)nc6)cc5)n4)c3)cc2-c2c1ccc1c2oc2ccccc21
InChIInChI=1S/C95H61N7O2S/c1-94(2)75-43-37-61(50-73(75)84-77(94)45-41-71-67-22-8-11-25-80(67)103-86(71)84)59-18-14-20-63(48-59)91-98-88(56-16-6-5-7-17-56)97-89(99-91)57-32-28-54(29-33-57)66-39-47-79(96-53-66)55-30-34-58(35-31-55)90-100-92(102-93(101-90)65-36-40-70-69-24-10-13-27-82(69)105-83(70)52-65)64-21-15-19-60(49-64)62-38-44-76-74(51-62)85-78(95(76,3)4)46-42-72-68-23-9-12-26-81(68)104-87(72)85/h5-53H,1-4H3
InChIKeyIQMXKRRXPSXTAB-UHFFFAOYSA-N
MW1364.65 g/mol
LogP24.90
Rot. Bonds10

About 2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine

2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine (PubChem CID 163656296) has the molecular formula C95H61N7O2S and a molecular weight of 1364.65 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine
PubChem CID163656296
Molecular FormulaC95H61N7O2S
Molecular Weight1364.65 g/mol
Exact Mass1363.46
IUPAC Name2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc(-c7ccc(-c8nc(-c9cccc(-c%10ccc%11c(c%10)-c%10c(ccc%12c%10oc%10ccccc%10%12)C%11(C)C)c9)nc(-c9ccc%10c(c9)sc9ccccc9%10)n8)cc7)nc6)cc5)n4)c3)cc2-c2c1ccc1c2oc2ccccc21
InChIInChI=1S/C95H61N7O2S/c1-94(2)75-43-37-61(50-73(75)84-77(94)45-41-71-67-22-8-11-25-80(67)103-86(71)84)59-18-14-20-63(48-59)91-98-88(56-16-6-5-7-17-56)97-89(99-91)57-32-28-54(29-33-57)66-39-47-79(96-53-66)55-30-34-58(35-31-55)90-100-92(102-93(101-90)65-36-40-70-69-24-10-13-27-82(69)105-83(70)52-65)64-21-15-19-60(49-64)62-38-44-76-74(51-62)85-78(95(76,3)4)46-42-72-68-23-9-12-26-81(68)104-87(72)85/h5-53H,1-4H3
InChIKeyIQMXKRRXPSXTAB-UHFFFAOYSA-N
XLogP24.90
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001364.65
LogP ≤ 524.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine (CID 163656296) is 2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine is CC1(C)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc(-c7ccc(-c8nc(-c9cccc(-c%10ccc%11c(c%10)-c%10c(ccc%12c%10oc%10ccccc%10%12)C%11(C)C)c9)nc(-c9ccc%10c(c9)sc9ccccc9%10)n8)cc7)nc6)cc5)n4)c3)cc2-c2c1ccc1c2oc2ccccc21.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine?
The InChIKey is IQMXKRRXPSXTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H61N7O2S/c1-94(2)75-43-37-61(50-73(75)84-77(94)45-41-71-67-22-8-11-25-80(67)103-86(71)84)59-18-14-20-63(48-59)91-98-88(56-16-6-5-7-17-56)97-89(99-91)57-32-28-54(29-33-57)66-39-47-79(96-53-66)55-30-34-58(35-31-55)90-100-92(102-93(101-90)65-36-40-70-69-24-10-13-27-82(69)105-83(70)52-65)64-21-15-19-60(49-64)62-38-44-76-74(51-62)85-78(95(76,3)4)46-42-72-68-23-9-12-26-81(68)104-87(72)85/h5-53H,1-4H3.
What are the key properties of 2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine has a molecular weight of 1364.65 g/mol, XLogP of 24.90, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-[4-[5-[4-[4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 163656296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).