9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide

C177H118N14O4P4S5 — CID 163668640

IUPAC9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide
SMILESO=P1(c2ccccc2)c2ccccc2Sc2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2N1c1ccccc1.O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccc(-c3cccc4c3sc3ccccc34)cc2Sc2ccccc2N1c1ccccc1.O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2Sc2cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)ccc2N1c1ccccc1.O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2Sc2ccccc2N1c1ccccc1
InChIInChI=1S/C57H37N4OPS.C45H29N4OPS2.C42H29N2OPS.C33H23N4OPS/c62-63(57-59-55(38-17-4-1-5-18-38)58-56(60-57)39-19-6-2-7-20-39)52-29-14-15-30-53(52)64-54-37-43(32-34-51(54)61(63)44-23-8-3-9-24-44)41-22-16-21-40(35-41)42-31-33-49-47-27-11-10-25-45(47)46-26-12-13-28-48(46)50(49)36-42;50-51(45-47-43(30-15-4-1-5-16-30)46-44(48-45)31-17-6-2-7-18-31)38-28-27-32(34-22-14-23-36-35-21-10-12-25-39(35)53-42(34)36)29-41(38)52-40-26-13-11-24-37(40)49(51)33-19-8-3-9-20-33;45-46(34-18-8-3-9-19-34)40-22-12-13-23-41(40)47-42-29-31(25-27-39(42)44(46)33-16-6-2-7-17-33)30-24-26-38-36(28-30)35-20-10-11-21-37(35)43(38)32-14-4-1-5-15-32;38-39(33-35-31(24-14-4-1-5-15-24)34-32(36-33)25-16-6-2-7-17-25)28-21-11-13-23-30(28)40-29-22-12-10-20-27(29)37(39)26-18-8-3-9-19-26/h1-37H;1-29H;1-29H;1-23H
InChIKeyJAPQFRZCFCYJAK-UHFFFAOYSA-N
MW2789.22 g/mol
LogP45.02
Rot. Bonds19

About 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide

9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide (PubChem CID 163668640) has the molecular formula C177H118N14O4P4S5 and a molecular weight of 2789.22 g/mol. Its IUPAC name is 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide.

Molecular Properties

Compound Name9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide
PubChem CID163668640
Molecular FormulaC177H118N14O4P4S5
Molecular Weight2789.22 g/mol
Exact Mass2786.70
IUPAC Name9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide
SMILESO=P1(c2ccccc2)c2ccccc2Sc2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2N1c1ccccc1.O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccc(-c3cccc4c3sc3ccccc34)cc2Sc2ccccc2N1c1ccccc1.O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2Sc2cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)ccc2N1c1ccccc1.O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2Sc2ccccc2N1c1ccccc1
InChIInChI=1S/C57H37N4OPS.C45H29N4OPS2.C42H29N2OPS.C33H23N4OPS/c62-63(57-59-55(38-17-4-1-5-18-38)58-56(60-57)39-19-6-2-7-20-39)52-29-14-15-30-53(52)64-54-37-43(32-34-51(54)61(63)44-23-8-3-9-24-44)41-22-16-21-40(35-41)42-31-33-49-47-27-11-10-25-45(47)46-26-12-13-28-48(46)50(49)36-42;50-51(45-47-43(30-15-4-1-5-16-30)46-44(48-45)31-17-6-2-7-18-31)38-28-27-32(34-22-14-23-36-35-21-10-12-25-39(35)53-42(34)36)29-41(38)52-40-26-13-11-24-37(40)49(51)33-19-8-3-9-20-33;45-46(34-18-8-3-9-19-34)40-22-12-13-23-41(40)47-42-29-31(25-27-39(42)44(46)33-16-6-2-7-17-33)30-24-26-38-36(28-30)35-20-10-11-21-37(35)43(38)32-14-4-1-5-15-32;38-39(33-35-31(24-14-4-1-5-15-24)34-32(36-33)25-16-6-2-7-17-25)28-21-11-13-23-30(28)40-29-22-12-10-20-27(29)37(39)26-18-8-3-9-19-26/h1-37H;1-29H;1-29H;1-23H
InChIKeyJAPQFRZCFCYJAK-UHFFFAOYSA-N
XLogP45.02
TPSA202.18 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002789.22
LogP ≤ 545.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide with MolForge

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Related Compounds

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 160929281
3-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158377536
3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
CID 160959222
3-dibenzothiophen-4-yl-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 164957895
3,9-bis(9-phenylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-isocyanophenyl)carbazole;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;2,4-diphenyl-6-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine;4-triphenylen-2-yldibenzothiophene;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 160933507
3-[4-(4-dibenzothiophen-4-ylphenyl)-2-phenylquinazolin-6-yl]-9-phenylcarbazole
CID 145159089
9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 172500254
2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 161177028
9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500359
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
6-dibenzothiophen-4-yl-2-(2,4-diphenylquinazolin-6-yl)-9-phenylcarbazole
CID 134219481
3-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-9-phenylcarbazole
CID 154601885

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide?
The IUPAC name of 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide (CID 163668640) is 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide.
What is the SMILES notation for 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide?
The canonical SMILES for 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide is O=P1(c2ccccc2)c2ccccc2Sc2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2N1c1ccccc1.O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccc(-c3cccc4c3sc3ccccc34)cc2Sc2ccccc2N1c1ccccc1.O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2Sc2cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)ccc2N1c1ccccc1.O=P1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2Sc2ccccc2N1c1ccccc1.
What is the InChIKey of 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide?
The InChIKey is JAPQFRZCFCYJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N4OPS.C45H29N4OPS2.C42H29N2OPS.C33H23N4OPS/c62-63(57-59-55(38-17-4-1-5-18-38)58-56(60-57)39-19-6-2-7-20-39)52-29-14-15-30-53(52)64-54-37-43(32-34-51(54)61(63)44-23-8-3-9-24-44)41-22-16-21-40(35-41)42-31-33-49-47-27-11-10-25-45(47)46-26-12-13-28-48(46)50(49)36-42;50-51(45-47-43(30-15-4-1-5-16-30)46-44(48-45)31-17-6-2-7-18-31)38-28-27-32(34-22-14-23-36-35-21-10-12-25-39(35)53-42(34)36)29-41(38)52-40-26-13-11-24-37(40)49(51)33-19-8-3-9-20-33;45-46(34-18-8-3-9-19-34)40-22-12-13-23-41(40)47-42-29-31(25-27-39(42)44(46)33-16-6-2-7-17-33)30-24-26-38-36(28-30)35-20-10-11-21-37(35)43(38)32-14-4-1-5-15-32;38-39(33-35-31(24-14-4-1-5-15-24)34-32(36-33)25-16-6-2-7-17-25)28-21-11-13-23-30(28)40-29-22-12-10-20-27(29)37(39)26-18-8-3-9-19-26/h1-37H;1-29H;1-29H;1-23H.
What are the key properties of 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide?
9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide has a molecular weight of 2789.22 g/mol, XLogP of 45.02, 19 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,1,2]benzothiazaphosphepine 6-oxide;5,6-diphenyl-2-(9-phenylcarbazol-3-yl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylbenzo[c][5,2,1]benzothiazaphosphepine 6-oxide;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)benzo[c][5,2,1]benzothiazaphosphepine 6-oxide is sourced from PubChem (CID 163668640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).