2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline

C220H136N8S8 — CID 159659405

IUPAC2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)nc2c1ccc1c(C)cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc12.Cc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)nc2c1ccc1c(C)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc12.c1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc23)cc1.c1ccc(-c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc23)cc1
InChIInChI=1S/2C60H36N2S2.2C50H32N2S2/c1-3-13-37(14-4-1)51-35-53(41-29-25-39(26-30-41)43-19-11-21-49-45-17-7-9-23-55(45)63-59(43)49)61-57-47(51)33-34-48-52(38-15-5-2-6-16-38)36-54(62-58(48)57)42-31-27-40(28-32-42)44-20-12-22-50-46-18-8-10-24-56(46)64-60(44)50;1-3-11-39(12-4-1)49-35-53(41-23-19-37(20-24-41)43-27-31-57-51(33-43)45-15-7-9-17-55(45)63-57)61-59-47(49)29-30-48-50(40-13-5-2-6-14-40)36-54(62-60(48)59)42-25-21-38(22-26-42)44-28-32-58-52(34-44)46-16-8-10-18-56(46)64-58;1-29-27-43(33-21-17-31(18-22-33)37-11-7-13-41-39-9-3-5-15-45(39)53-49(37)41)51-47-35(29)25-26-36-30(2)28-44(52-48(36)47)34-23-19-32(20-24-34)38-12-8-14-42-40-10-4-6-16-46(40)54-50(38)42;1-29-25-43(33-15-11-31(12-16-33)35-19-23-47-41(27-35)39-7-3-5-9-45(39)53-47)51-49-37(29)21-22-38-30(2)26-44(52-50(38)49)34-17-13-32(14-18-34)36-20-24-48-42(28-36)40-8-4-6-10-46(40)54-48/h2*1-36H;2*3-28H,1-2H3
InChIKeyMSPKVXOOYMRTTC-UHFFFAOYSA-N
MW3148.10 g/mol
LogP64.65
Rot. Bonds20

About 2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline

2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline (PubChem CID 159659405) has the molecular formula C220H136N8S8 and a molecular weight of 3148.10 g/mol. Its IUPAC name is 2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline
PubChem CID159659405
Molecular FormulaC220H136N8S8
Molecular Weight3148.10 g/mol
Exact Mass3144.87
IUPAC Name2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)nc2c1ccc1c(C)cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc12.Cc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)nc2c1ccc1c(C)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc12.c1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc23)cc1.c1ccc(-c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc23)cc1
InChIInChI=1S/2C60H36N2S2.2C50H32N2S2/c1-3-13-37(14-4-1)51-35-53(41-29-25-39(26-30-41)43-19-11-21-49-45-17-7-9-23-55(45)63-59(43)49)61-57-47(51)33-34-48-52(38-15-5-2-6-16-38)36-54(62-58(48)57)42-31-27-40(28-32-42)44-20-12-22-50-46-18-8-10-24-56(46)64-60(44)50;1-3-11-39(12-4-1)49-35-53(41-23-19-37(20-24-41)43-27-31-57-51(33-43)45-15-7-9-17-55(45)63-57)61-59-47(49)29-30-48-50(40-13-5-2-6-14-40)36-54(62-60(48)59)42-25-21-38(22-26-42)44-28-32-58-52(34-44)46-16-8-10-18-56(46)64-58;1-29-27-43(33-21-17-31(18-22-33)37-11-7-13-41-39-9-3-5-15-45(39)53-49(37)41)51-47-35(29)25-26-36-30(2)28-44(52-48(36)47)34-23-19-32(20-24-34)38-12-8-14-42-40-10-4-6-16-46(40)54-50(38)42;1-29-25-43(33-15-11-31(12-16-33)35-19-23-47-41(27-35)39-7-3-5-9-45(39)53-47)51-49-37(29)21-22-38-30(2)26-44(52-50(38)49)34-17-13-32(14-18-34)36-20-24-48-42(28-36)40-8-4-6-10-46(40)54-48/h2*1-36H;2*3-28H,1-2H3
InChIKeyMSPKVXOOYMRTTC-UHFFFAOYSA-N
XLogP64.65
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003148.10
LogP ≤ 564.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline with MolForge

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Related Compounds

10-[2-[2,3-Diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxalin-5-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]-3,13-dimethyl-6-(trifluoromethyl)phenanthro[9,10-b]quinoxaline
CID 89831196
2-(4-Dibenzothiophen-4-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline
CID 90050055
2-(3-Dibenzothiophen-2-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline
CID 90050056
2-(4-Dibenzothiophen-2-ylphenyl)-9-(4-fluorophenyl)-1,10-phenanthroline
CID 134410353
4-[5-[5-[14,15-Bis(2-ethylhexyl)-9-[4-fluoro-5-(3-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-9-[5-[5-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-14,15-bis(2-ethylhexyl)-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene
CID 153313441
5-[4,8-Bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline
CID 158100379
5-[4,8-Bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-dioctylquinoxaline
CID 158343940
2,3-Difluoro-6-methyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium;2,3-difluoro-6-methyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium;2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium;2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium;2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
CID 159263088
2-(4-Dibenzothiophen-2-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline;2-(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-2-ylphenyl)-4,7,9-triphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7,9-triphenyl-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 159348167
3,13-Dimethyl-6-(trifluoromethyl)-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline;5-methyl-2,3-diphenyl-8-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)quinoxaline;13-methyl-10-(4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)phenanthro[9,10-b]quinoxaline
CID 159546363
2-(4-Dibenzothiophen-2-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7-bis(trifluoromethyl)-1,10-phenanthroline;2-(4-dibenzothiophen-2-ylphenyl)-4,7,9-triphenyl-1,10-phenanthroline;2-(4-dibenzothiophen-4-ylphenyl)-4,7,9-triphenyl-1,10-phenanthroline;3-methyl-8-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine;6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 159798427
(1Z,3Z)-1,3-bis[(5-hexylthiophen-2-yl)methylidene]thieno[3,4-b]quinoxaline;(1Z,3Z)-1,3-dibenzylidenethieno[3,4-b]quinoxaline;(1Z,3Z)-1-[(4-methylphenyl)methylidene]-3-[[4-(trifluoromethyl)phenyl]methylidene]thieno[3,4-b]quinoxaline
CID 161036238

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline (CID 159659405) is 2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline is Cc1cc(-c2ccc(-c3ccc4sc5ccccc5c4c3)cc2)nc2c1ccc1c(C)cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc12.Cc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)nc2c1ccc1c(C)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc12.c1ccc(-c2cc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc23)cc1.c1ccc(-c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)nc23)cc1.
What is the InChIKey of 2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is MSPKVXOOYMRTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C60H36N2S2.2C50H32N2S2/c1-3-13-37(14-4-1)51-35-53(41-29-25-39(26-30-41)43-19-11-21-49-45-17-7-9-23-55(45)63-59(43)49)61-57-47(51)33-34-48-52(38-15-5-2-6-16-38)36-54(62-58(48)57)42-31-27-40(28-32-42)44-20-12-22-50-46-18-8-10-24-56(46)64-60(44)50;1-3-11-39(12-4-1)49-35-53(41-23-19-37(20-24-41)43-27-31-57-51(33-43)45-15-7-9-17-55(45)63-57)61-59-47(49)29-30-48-50(40-13-5-2-6-14-40)36-54(62-60(48)59)42-25-21-38(22-26-42)44-28-32-58-52(34-44)46-16-8-10-18-56(46)64-58;1-29-27-43(33-21-17-31(18-22-33)37-11-7-13-41-39-9-3-5-15-45(39)53-49(37)41)51-47-35(29)25-26-36-30(2)28-44(52-48(36)47)34-23-19-32(20-24-34)38-12-8-14-42-40-10-4-6-16-46(40)54-50(38)42;1-29-25-43(33-15-11-31(12-16-33)35-19-23-47-41(27-35)39-7-3-5-9-45(39)53-47)51-49-37(29)21-22-38-30(2)26-44(52-50(38)49)34-17-13-32(14-18-34)36-20-24-48-42(28-36)40-8-4-6-10-46(40)54-48/h2*1-36H;2*3-28H,1-2H3.
What are the key properties of 2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline?
2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 3148.10 g/mol, XLogP of 64.65, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-2-ylphenyl)-4,7-diphenyl-1,10-phenanthroline;2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 159659405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).