6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine

C80H44F2N4OS — CID 172624884

IUPAC6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESFc1cc2c3ccccc3c3c(-c4cc(-c5ccccc5)cc5c4oc4c(-c6ccccc6)nc(-c6cc7c8ccccc8c8ccccc8c7cc6F)nc45)cccc3c2cc1-c1ccc2sc3c(-c4ccccc4)nc(-c4ccccc4)nc3c2c1
InChIInChI=1S/C80H44F2N4OS/c81-68-43-63-55-32-17-18-33-56(55)71-57(61(63)41-59(68)49-36-37-70-66(38-49)75-78(88-70)73(47-24-9-3-10-25-47)84-79(86-75)48-26-11-4-12-27-48)34-19-35-58(71)64-39-50(45-20-5-1-6-21-45)40-67-74-77(87-76(64)67)72(46-22-7-2-8-23-46)83-80(85-74)65-42-60-53-30-15-13-28-51(53)52-29-14-16-31-54(52)62(60)44-69(65)82/h1-44H
InChIKeyHRTLAALCEBREJE-UHFFFAOYSA-N
MW1147.32 g/mol
LogP22.40
Rot. Bonds7

About 6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine

6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 172624884) has the molecular formula C80H44F2N4OS and a molecular weight of 1147.32 g/mol. Its IUPAC name is 6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID172624884
Molecular FormulaC80H44F2N4OS
Molecular Weight1147.32 g/mol
Exact Mass1146.32
IUPAC Name6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESFc1cc2c3ccccc3c3c(-c4cc(-c5ccccc5)cc5c4oc4c(-c6ccccc6)nc(-c6cc7c8ccccc8c8ccccc8c7cc6F)nc45)cccc3c2cc1-c1ccc2sc3c(-c4ccccc4)nc(-c4ccccc4)nc3c2c1
InChIInChI=1S/C80H44F2N4OS/c81-68-43-63-55-32-17-18-33-56(55)71-57(61(63)41-59(68)49-36-37-70-66(38-49)75-78(88-70)73(47-24-9-3-10-25-47)84-79(86-75)48-26-11-4-12-27-48)34-19-35-58(71)64-39-50(45-20-5-1-6-21-45)40-67-74-77(87-76(64)67)72(46-22-7-2-8-23-46)83-80(85-74)65-42-60-53-30-15-13-28-51(53)52-29-14-16-31-54(52)62(60)44-69(65)82/h1-44H
InChIKeyHRTLAALCEBREJE-UHFFFAOYSA-N
XLogP22.40
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.32
LogP ≤ 522.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148018353
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148229630
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148256198
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148488438
2-[3-(4-Dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149171661
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153002987
4-(4-Fluoro-3,5-diphenylphenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153136546
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153253992
2-[8-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155049865
2-[8-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155049866
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050269
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155050274

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine (CID 172624884) is 6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine is Fc1cc2c3ccccc3c3c(-c4cc(-c5ccccc5)cc5c4oc4c(-c6ccccc6)nc(-c6cc7c8ccccc8c8ccccc8c7cc6F)nc45)cccc3c2cc1-c1ccc2sc3c(-c4ccccc4)nc(-c4ccccc4)nc3c2c1.
What is the InChIKey of 6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is HRTLAALCEBREJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44F2N4OS/c81-68-43-63-55-32-17-18-33-56(55)71-57(61(63)41-59(68)49-36-37-70-66(38-49)75-78(88-70)73(47-24-9-3-10-25-47)84-79(86-75)48-26-11-4-12-27-48)34-19-35-58(71)64-39-50(45-20-5-1-6-21-45)40-67-74-77(87-76(64)67)72(46-22-7-2-8-23-46)83-80(85-74)65-42-60-53-30-15-13-28-51(53)52-29-14-16-31-54(52)62(60)44-69(65)82/h1-44H.
What are the key properties of 6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1147.32 g/mol, XLogP of 22.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-8-yl)-7-fluorotriphenylen-1-yl]-2-(3-fluorotriphenylen-2-yl)-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 172624884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).