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

C35H16ClF5N4S — CID 138519299

IUPAC2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole
SMILESFc1c(F)c(F)c(-c2nc(Cl)nc(-c3cccc4c3sc3ccc(-c5ccccc5-n5cc6ccccc6c5)cc34)n2)c(F)c1F
InChIInChI=1S/C35H16ClF5N4S/c36-35-43-33(42-34(44-35)26-27(37)29(39)31(41)30(40)28(26)38)22-10-5-9-21-23-14-17(12-13-25(23)46-32(21)22)20-8-3-4-11-24(20)45-15-18-6-1-2-7-19(18)16-45/h1-16H
InChIKeyHMGPTSPJDVMINL-UHFFFAOYSA-N
MW655.05 g/mol
LogP10.53
Rot. Bonds4

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

2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole (PubChem CID 138519299) has the molecular formula C35H16ClF5N4S and a molecular weight of 655.05 g/mol. Its IUPAC name is 2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole.

Molecular Properties

Compound Name2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole
PubChem CID138519299
Molecular FormulaC35H16ClF5N4S
Molecular Weight655.05 g/mol
Exact Mass654.07
IUPAC Name2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole
SMILESFc1c(F)c(F)c(-c2nc(Cl)nc(-c3cccc4c3sc3ccc(-c5ccccc5-n5cc6ccccc6c5)cc34)n2)c(F)c1F
InChIInChI=1S/C35H16ClF5N4S/c36-35-43-33(42-34(44-35)26-27(37)29(39)31(41)30(40)28(26)38)22-10-5-9-21-23-14-17(12-13-25(23)46-32(21)22)20-8-3-4-11-24(20)45-15-18-6-1-2-7-19(18)16-45/h1-16H
InChIKeyHMGPTSPJDVMINL-UHFFFAOYSA-N
XLogP10.53
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.05
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(Benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 86575029
1-N,6-N-di(dibenzothiophen-1-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798904
N-[4-[9-(3-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195053
N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 90363919
9-[4-[6-[4-(7-Fluorodibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 117659745
2-[3,5-Bis(3,5-difluorophenyl)phenyl]-4-dibenzothiophen-4-yl-6-(10-pyrimidin-2-yltriphenylen-2-yl)-1,3,5-triazine
CID 117945076
3-[9-[4-(8-Fluorodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276722
3-[9-[4,6-Bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276727
3-[9-[4-(8-Fluorodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276739
N-(2-fluorophenyl)-N-[7-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 123641818
6-[3,6-Bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-1-[3-(2,3,4,5,6-pentafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-methylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 129302953
1,6-Bis[3,6-bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 129308911

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole?
The IUPAC name of 2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole (CID 138519299) is 2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole.
What is the SMILES notation for 2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole?
The canonical SMILES for 2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole is Fc1c(F)c(F)c(-c2nc(Cl)nc(-c3cccc4c3sc3ccc(-c5ccccc5-n5cc6ccccc6c5)cc34)n2)c(F)c1F.
What is the InChIKey of 2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole?
The InChIKey is HMGPTSPJDVMINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H16ClF5N4S/c36-35-43-33(42-34(44-35)26-27(37)29(39)31(41)30(40)28(26)38)22-10-5-9-21-23-14-17(12-13-25(23)46-32(21)22)20-8-3-4-11-24(20)45-15-18-6-1-2-7-19(18)16-45/h1-16H.
What are the key properties of 2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole?
2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole has a molecular weight of 655.05 g/mol, XLogP of 10.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[4-chloro-6-(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole is sourced from PubChem (CID 138519299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).