2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C98H58N10O2S2 — CID 166673365

IUPAC2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=C(c2ccc3sc4c(-c5ccccc5)nc(-c5cccc(-c6cccc7oc8cc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)ccc8c67)c5)nc4c3c2)CCC(c2nc(-c3cccc(-c4cccc5c4oc4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc45)c3)nc3c2sc2ccccc23)=C1
InChIInChI=1S/C98H58N10O2S2/c1-6-22-58(23-7-1)84-90-87(102-96(99-84)67-34-18-32-65(52-67)71-37-21-40-79-83(71)74-49-46-70(56-80(74)109-79)98-107-93(62-28-12-4-13-29-62)104-94(108-98)63-30-14-5-15-31-63)77-54-64(48-51-82(77)112-90)57-42-44-59(45-43-57)85-89-86(75-36-16-17-41-81(75)111-89)101-95(100-85)68-35-19-33-66(53-68)72-38-20-39-73-76-55-69(47-50-78(76)110-88(72)73)97-105-91(60-24-8-2-9-25-60)103-92(106-97)61-26-10-3-11-27-61/h1-42,44,46-56H,43,45H2
InChIKeyKORCCPVZHIIQLC-UHFFFAOYSA-N
MW1471.74 g/mol
LogP25.77
Rot. Bonds13

About 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 166673365) has the molecular formula C98H58N10O2S2 and a molecular weight of 1471.74 g/mol. Its IUPAC name is 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID166673365
Molecular FormulaC98H58N10O2S2
Molecular Weight1471.74 g/mol
Exact Mass1470.42
IUPAC Name2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=C(c2ccc3sc4c(-c5ccccc5)nc(-c5cccc(-c6cccc7oc8cc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)ccc8c67)c5)nc4c3c2)CCC(c2nc(-c3cccc(-c4cccc5c4oc4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc45)c3)nc3c2sc2ccccc23)=C1
InChIInChI=1S/C98H58N10O2S2/c1-6-22-58(23-7-1)84-90-87(102-96(99-84)67-34-18-32-65(52-67)71-37-21-40-79-83(71)74-49-46-70(56-80(74)109-79)98-107-93(62-28-12-4-13-29-62)104-94(108-98)63-30-14-5-15-31-63)77-54-64(48-51-82(77)112-90)57-42-44-59(45-43-57)85-89-86(75-36-16-17-41-81(75)111-89)101-95(100-85)68-35-19-33-66(53-68)72-38-20-39-73-76-55-69(47-50-78(76)110-88(72)73)97-105-91(60-24-8-2-9-25-60)103-92(106-97)61-26-10-3-11-27-61/h1-42,44,46-56H,43,45H2
InChIKeyKORCCPVZHIIQLC-UHFFFAOYSA-N
XLogP25.77
TPSA155.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.74
LogP ≤ 525.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978263
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519706
4-cyclohexa-1,3-dien-1-yl-2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159062413
4-dibenzofuran-2-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519709
4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152851071
2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978761
2-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978282
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152811481
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155050032
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573
2-[8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 157361381
2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978236

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 166673365) is 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is C1=C(c2ccc3sc4c(-c5ccccc5)nc(-c5cccc(-c6cccc7oc8cc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)ccc8c67)c5)nc4c3c2)CCC(c2nc(-c3cccc(-c4cccc5c4oc4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc45)c3)nc3c2sc2ccccc23)=C1.
What is the InChIKey of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KORCCPVZHIIQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H58N10O2S2/c1-6-22-58(23-7-1)84-90-87(102-96(99-84)67-34-18-32-65(52-67)71-37-21-40-79-83(71)74-49-46-70(56-80(74)109-79)98-107-93(62-28-12-4-13-29-62)104-94(108-98)63-30-14-5-15-31-63)77-54-64(48-51-82(77)112-90)57-42-44-59(45-43-57)85-89-86(75-36-16-17-41-81(75)111-89)101-95(100-85)68-35-19-33-66(53-68)72-38-20-39-73-76-55-69(47-50-78(76)110-88(72)73)97-105-91(60-24-8-2-9-25-60)103-92(106-97)61-26-10-3-11-27-61/h1-42,44,46-56H,43,45H2.
What are the key properties of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1471.74 g/mol, XLogP of 25.77, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-8-[4-[2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 166673365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).