2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole

C59H31F5N4OS — CID 155096654

IUPAC2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole
SMILESFc1c(F)c(F)c(-c2nc(-c3cccc4c3oc3c(-c5ccccc5-c5ccccc5)cccc34)nc(-c3cccc4c3sc3ccc(-c5ccccc5-n5cc6ccccc6c5)cc34)n2)c(F)c1F
InChIInChI=1S/C59H31F5N4OS/c60-49-48(50(61)52(63)53(64)51(49)62)59-66-57(43-24-11-22-41-40-21-10-20-39(54(40)69-55(41)43)38-19-7-6-17-36(38)32-13-2-1-3-14-32)65-58(67-59)44-25-12-23-42-45-29-33(27-28-47(45)70-56(42)44)37-18-8-9-26-46(37)68-30-34-15-4-5-16-35(34)31-68/h1-31H
InChIKeyPSSFXBCZXRBTPA-UHFFFAOYSA-N
MW938.98 g/mol
LogP16.78
Rot. Bonds7

About 2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole

2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole (PubChem CID 155096654) has the molecular formula C59H31F5N4OS and a molecular weight of 938.98 g/mol. Its IUPAC name is 2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole.

Molecular Properties

Compound Name2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole
PubChem CID155096654
Molecular FormulaC59H31F5N4OS
Molecular Weight938.98 g/mol
Exact Mass938.21
IUPAC Name2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole
SMILESFc1c(F)c(F)c(-c2nc(-c3cccc4c3oc3c(-c5ccccc5-c5ccccc5)cccc34)nc(-c3cccc4c3sc3ccc(-c5ccccc5-n5cc6ccccc6c5)cc34)n2)c(F)c1F
InChIInChI=1S/C59H31F5N4OS/c60-49-48(50(61)52(63)53(64)51(49)62)59-66-57(43-24-11-22-41-40-21-10-20-39(54(40)69-55(41)43)38-19-7-6-17-36(38)32-13-2-1-3-14-32)65-58(67-59)44-25-12-23-42-45-29-33(27-28-47(45)70-56(42)44)37-18-8-9-26-46(37)68-30-34-15-4-5-16-35(34)31-68/h1-31H
InChIKeyPSSFXBCZXRBTPA-UHFFFAOYSA-N
XLogP16.78
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.98
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole?
The IUPAC name of 2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole (CID 155096654) is 2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole.
What is the SMILES notation for 2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole?
The canonical SMILES for 2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole is Fc1c(F)c(F)c(-c2nc(-c3cccc4c3oc3c(-c5ccccc5-c5ccccc5)cccc34)nc(-c3cccc4c3sc3ccc(-c5ccccc5-n5cc6ccccc6c5)cc34)n2)c(F)c1F.
What is the InChIKey of 2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole?
The InChIKey is PSSFXBCZXRBTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H31F5N4OS/c60-49-48(50(61)52(63)53(64)51(49)62)59-66-57(43-24-11-22-41-40-21-10-20-39(54(40)69-55(41)43)38-19-7-6-17-36(38)32-13-2-1-3-14-32)65-58(67-59)44-25-12-23-42-45-29-33(27-28-47(45)70-56(42)44)37-18-8-9-26-46(37)68-30-34-15-4-5-16-35(34)31-68/h1-31H.
What are the key properties of 2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole?
2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole has a molecular weight of 938.98 g/mol, XLogP of 16.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[4-(2,3,4,5,6-pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole is sourced from PubChem (CID 155096654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).