8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline

C55H36N4S — CID 164793220

IUPAC8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(C5(c6ccc(-c7cccc8ccncc78)cc6)c6ccccc6Sc6ccccc65)cc4)cc3)n2)cc1
InChIInChI=1S/C55H36N4S/c1-3-12-41(13-4-1)52-57-53(42-14-5-2-6-15-42)59-54(58-52)43-24-22-37(23-25-43)38-26-30-44(31-27-38)55(48-18-7-9-20-50(48)60-51-21-10-8-19-49(51)55)45-32-28-40(29-33-45)46-17-11-16-39-34-35-56-36-47(39)46/h1-36H
InChIKeyMSTVXTGNABSYSB-UHFFFAOYSA-N
MW784.99 g/mol
LogP13.60
Rot. Bonds7

About 8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline

8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline (PubChem CID 164793220) has the molecular formula C55H36N4S and a molecular weight of 784.99 g/mol. Its IUPAC name is 8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline
PubChem CID164793220
Molecular FormulaC55H36N4S
Molecular Weight784.99 g/mol
Exact Mass784.27
IUPAC Name8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(C5(c6ccc(-c7cccc8ccncc78)cc6)c6ccccc6Sc6ccccc65)cc4)cc3)n2)cc1
InChIInChI=1S/C55H36N4S/c1-3-12-41(13-4-1)52-57-53(42-14-5-2-6-15-42)59-54(58-52)43-24-22-37(23-25-43)38-26-30-44(31-27-38)55(48-18-7-9-20-50(48)60-51-21-10-8-19-49(51)55)45-32-28-40(29-33-45)46-17-11-16-39-34-35-56-36-47(39)46/h1-36H
InChIKeyMSTVXTGNABSYSB-UHFFFAOYSA-N
XLogP13.60
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline with MolForge

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Related Compounds

2,4-diphenyl-6-[4-[4-(9-phenylthioxanthen-9-yl)phenyl]phenyl]-1,3,5-triazine
CID 146388529
2-phenyl-4-(4-pyridin-4-ylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-1-ylphenyl)-1,3,5-triazine
CID 139306538
8-[4-[4-(4-isoquinolin-8-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 169066562
8-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]isoquinoline
CID 146547151
8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline
CID 146547967
8-[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 147064313
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
2-phenyl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 139521231
2-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 139521317
2-naphthalen-1-yl-4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazine
CID 166738068
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 139307428
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043

Frequently Asked Questions

What is the IUPAC name of 8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline?
The IUPAC name of 8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline (CID 164793220) is 8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline.
What is the SMILES notation for 8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline?
The canonical SMILES for 8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(C5(c6ccc(-c7cccc8ccncc78)cc6)c6ccccc6Sc6ccccc65)cc4)cc3)n2)cc1.
What is the InChIKey of 8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline?
The InChIKey is MSTVXTGNABSYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4S/c1-3-12-41(13-4-1)52-57-53(42-14-5-2-6-15-42)59-54(58-52)43-24-22-37(23-25-43)38-26-30-44(31-27-38)55(48-18-7-9-20-50(48)60-51-21-10-8-19-49(51)55)45-32-28-40(29-33-45)46-17-11-16-39-34-35-56-36-47(39)46/h1-36H.
What are the key properties of 8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline?
8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline has a molecular weight of 784.99 g/mol, XLogP of 13.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]isoquinoline is sourced from PubChem (CID 164793220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).