lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene

C161H118LiN4OS2+ — CID 159368986

IUPAClithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
SMILESC.C.Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1.[CH3-].[Li+].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C61H46N2.C45H27NS.C42H26S.C10H8NO.2CH4.CH3.Li/c1-45-22-33-55(34-23-45)62(56-35-24-49(25-36-56)46-14-6-2-7-15-46)57-37-26-51(27-38-57)52-30-41-59(42-31-52)63(58-39-28-50(29-40-58)47-16-8-3-9-17-47)61-43-32-54(48-18-10-4-11-19-48)44-60(61)53-20-12-5-13-21-53;1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;;;/h2-44H,1H3;1-27H;1-26H;1-6H,7H2;2*1H4;1H3;/q;;;+1;;;-1;+1
InChIKeyXGYMXFBOVMRBAA-UHFFFAOYSA-N
MW2195.82 g/mol
LogP43.05
Rot. Bonds17

About lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene

lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene (PubChem CID 159368986) has the molecular formula C161H118LiN4OS2+ and a molecular weight of 2195.82 g/mol. Its IUPAC name is lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Namelithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
PubChem CID159368986
Molecular FormulaC161H118LiN4OS2+
Molecular Weight2195.82 g/mol
Exact Mass2193.89
IUPAC Namelithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
SMILESC.C.Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1.[CH3-].[Li+].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C61H46N2.C45H27NS.C42H26S.C10H8NO.2CH4.CH3.Li/c1-45-22-33-55(34-23-45)62(56-35-24-49(25-36-56)46-14-6-2-7-15-46)57-37-26-51(27-38-57)52-30-41-59(42-31-52)63(58-39-28-50(29-40-58)47-16-8-3-9-17-47)61-43-32-54(48-18-10-4-11-19-48)44-60(61)53-20-12-5-13-21-53;1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;;;/h2-44H,1H3;1-27H;1-26H;1-6H,7H2;2*1H4;1H3;/q;;;+1;;;-1;+1
InChIKeyXGYMXFBOVMRBAA-UHFFFAOYSA-N
XLogP43.05
TPSA32.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms169
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002195.82
LogP ≤ 543.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene with MolForge

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Related Compounds

2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 157618272
8-Methoxy-5-[5-[4-[5-(8-methoxyquinolin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]quinoline
CID 16081247
10-Phenyl-3-(10-phenyl-[1]benzothiolo[3,2-b]indol-3-yl)phenoxazine
CID 89995373
10-(3-Isoquinolin-1-yl-4-methylphenyl)-3-(9-phenylcarbazol-3-yl)-7-thiophen-2-ylphenoxazine
CID 117802674
9-[(3Z,5E)-7-methylidene-9-(2-pyridin-2-ylphenyl)-2H-1-benzoxonin-5-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 117860435
12-(4-Methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene
CID 117878418
12-(4-Methoxyphenyl)-7-phenyl-22-thia-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene
CID 117878428
12-(4-Methoxyphenyl)-5-phenyl-22-thia-5-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene
CID 117878466
12-(4-Methoxyphenyl)-5-phenyl-23-thia-5-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,6,8,10,12,14,16(24),17,19,21-undecaene
CID 117878479
12-(4-Methoxyphenyl)-5-phenyl-11-(3-pyridin-3-ylphenyl)-23-thia-5-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,6,8,11,14,16(24),17,19,21-undecaene
CID 117878485
2-[4-[2'-(1-Ethyl-8-methoxyquinolin-1-ium-5-yl)-9,9'-spirobi[fluorene]-2-yl]phenyl]-1,3-benzothiazole
CID 123275634
2-[4-[2-(8-Methoxy-1-methylquinolin-1-ium-5-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]phenyl]-1,3-benzothiazole
CID 123309860

Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The IUPAC name of lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene (CID 159368986) is lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene.
What is the SMILES notation for lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The canonical SMILES for lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene is C.C.Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1.[CH3-].[Li+].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.
What is the InChIKey of lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
The InChIKey is XGYMXFBOVMRBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N2.C45H27NS.C42H26S.C10H8NO.2CH4.CH3.Li/c1-45-22-33-55(34-23-45)62(56-35-24-49(25-36-56)46-14-6-2-7-15-46)57-37-26-51(27-38-57)52-30-41-59(42-31-52)63(58-39-28-50(29-40-58)47-16-8-3-9-17-47)61-43-32-54(48-18-10-4-11-19-48)44-60(61)53-20-12-5-13-21-53;1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;;;/h2-44H,1H3;1-27H;1-26H;1-6H,7H2;2*1H4;1H3;/q;;;+1;;;-1;+1.
What are the key properties of lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene?
lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene has a molecular weight of 2195.82 g/mol, XLogP of 43.05, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene is sourced from PubChem (CID 159368986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).