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

C55H36N4S — CID 146547967

IUPAC8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(C5(c6cccc(-c7cccc8cccnc78)c6)c6ccccc6Sc6ccccc65)c4)cc3)n2)cc1
InChIInChI=1S/C55H36N4S/c1-3-15-39(16-4-1)52-57-53(40-17-5-2-6-18-40)59-54(58-52)41-32-30-37(31-33-41)42-20-11-23-44(35-42)55(47-26-7-9-28-49(47)60-50-29-10-8-27-48(50)55)45-24-12-21-43(36-45)46-25-13-19-38-22-14-34-56-51(38)46/h1-36H
InChIKeyYFHDWPAOXJLGTA-UHFFFAOYSA-N
MW784.99 g/mol
LogP13.60
Rot. Bonds7

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

8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline (PubChem CID 146547967) has the molecular formula C55H36N4S and a molecular weight of 784.99 g/mol. Its IUPAC name is 8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline.

Molecular Properties

Compound Name8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline
PubChem CID146547967
Molecular FormulaC55H36N4S
Molecular Weight784.99 g/mol
Exact Mass784.27
IUPAC Name8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(C5(c6cccc(-c7cccc8cccnc78)c6)c6ccccc6Sc6ccccc65)c4)cc3)n2)cc1
InChIInChI=1S/C55H36N4S/c1-3-15-39(16-4-1)52-57-53(40-17-5-2-6-18-40)59-54(58-52)41-32-30-37(31-33-41)42-20-11-23-44(35-42)55(47-26-7-9-28-49(47)60-50-29-10-8-27-48(50)55)45-24-12-21-43(36-45)46-25-13-19-38-22-14-34-56-51(38)46/h1-36H
InChIKeyYFHDWPAOXJLGTA-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-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline with MolForge

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Related Compounds

8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
CID 146547163
8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793257
8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline
CID 145303095
2-[3-[3-[9-[3-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
CID 88886322
2,4-diphenyl-6-[4-[4-(9-phenylthioxanthen-9-yl)phenyl]phenyl]-1,3,5-triazine
CID 146388529
8-[4-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]quinoline;8-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]quinoline;8-[4-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]quinoline
CID 158679328
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166738043
8-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;8-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-5-phenylquinoline;8-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;7-[7'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;8-[7'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
CID 164957175
8-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 167359606
2-phenyl-4-pyridin-2-yl-6-(4-spiro[fluorene-9,9'-thioxanthene]-3'-ylphenyl)-1,3,5-triazine
CID 166737877
8-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146649010
8-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]quinoline;8-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]-5-phenylquinoline;8-[6'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3'-yl]quinoline;7-[6'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-3'-yl]quinoline
CID 164957580

Frequently Asked Questions

What is the IUPAC name of 8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline?
The IUPAC name of 8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline (CID 146547967) is 8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline.
What is the SMILES notation for 8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline?
The canonical SMILES for 8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(C5(c6cccc(-c7cccc8cccnc78)c6)c6ccccc6Sc6ccccc65)c4)cc3)n2)cc1.
What is the InChIKey of 8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline?
The InChIKey is YFHDWPAOXJLGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4S/c1-3-15-39(16-4-1)52-57-53(40-17-5-2-6-18-40)59-54(58-52)41-32-30-37(31-33-41)42-20-11-23-44(35-42)55(47-26-7-9-28-49(47)60-50-29-10-8-27-48(50)55)45-24-12-21-43(36-45)46-25-13-19-38-22-14-34-56-51(38)46/h1-36H.
What are the key properties of 8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline?
8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline 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-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline is sourced from PubChem (CID 146547967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).