lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C137H98LiN6O3S+ — CID 159959675

IUPAClithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESC.C.C.[CH3-].[Li+].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccc5c(c4)oc4ccccc45)c23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)oc4ccccc45)ccc32)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C45H27NS.C42H26N2O.C36H22N2O.C10H8NO.3CH4.CH3.Li/c1-3-11-30-25-32(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;1-2-10-29(11-3-1)43-37-15-7-4-12-31(37)35-24-27(18-22-39(35)43)28-19-23-40-36(25-28)32-13-5-8-16-38(32)44(40)30-20-21-34-33-14-6-9-17-41(33)45-42(34)26-30;1-2-10-23(11-3-1)37-31-16-8-5-14-29(31)35-32(37)21-20-28-25-12-4-7-15-30(25)38(36(28)35)24-18-19-27-26-13-6-9-17-33(26)39-34(27)22-24;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;;;;/h1-27H;1-26H;1-22H;1-6H,7H2;3*1H4;1H3;/q;;;+1;;;;-1;+1
InChIKeyCPBQFPBENPIRSJ-UHFFFAOYSA-N
MW1915.34 g/mol
LogP35.13
Rot. Bonds8

About lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 159959675) has the molecular formula C137H98LiN6O3S+ and a molecular weight of 1915.34 g/mol. Its IUPAC name is lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Namelithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID159959675
Molecular FormulaC137H98LiN6O3S+
Molecular Weight1915.34 g/mol
Exact Mass1913.76
IUPAC Namelithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESC.C.C.[CH3-].[Li+].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccc5c(c4)oc4ccccc45)c23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)oc4ccccc45)ccc32)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C45H27NS.C42H26N2O.C36H22N2O.C10H8NO.3CH4.CH3.Li/c1-3-11-30-25-32(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;1-2-10-29(11-3-1)43-37-15-7-4-12-31(37)35-24-27(18-22-39(35)43)28-19-23-40-36(25-28)32-13-5-8-16-38(32)44(40)30-20-21-34-33-14-6-9-17-41(33)45-42(34)26-30;1-2-10-23(11-3-1)37-31-16-8-5-14-29(31)35-32(37)21-20-28-25-12-4-7-15-30(25)38(36(28)35)24-18-19-27-26-13-6-9-17-33(26)39-34(27)22-24;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;;;;/h1-27H;1-26H;1-22H;1-6H,7H2;3*1H4;1H3;/q;;;+1;;;;-1;+1
InChIKeyCPBQFPBENPIRSJ-UHFFFAOYSA-N
XLogP35.13
TPSA72.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001915.34
LogP ≤ 535.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene with MolForge

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Related Compounds

lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine;2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4,6-diphenyl-1,3,5-triazine;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 160864312
1-(9-dibenzofuran-3-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-c]pyridine
CID 122599819
12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;12-dibenzothiophen-4-yl-5-phenylindolo[3,2-c]carbazole
CID 164963553
12-(3,5-diphenylphenyl)-5-[4-(3,5-diphenylphenyl)phenyl]indolo[3,2-c]carbazole;5-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[4-(3,5-diphenylphenyl)phenyl]-12-naphthalen-2-ylindolo[3,2-c]carbazole;5-[4-(3,5-diphenylphenyl)phenyl]-7-phenylindolo[2,3-b]carbazole;11-(4-phenylphenyl)-[1]benzofuro[3,2-b]carbazole
CID 159997098
12-(8-dibenzofuran-3-yldibenzothiophen-3-yl)-5-phenylindolo[3,2-c]carbazole
CID 170286797
12-naphthalen-2-yl-3-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 157242347
9-(9-naphthalen-2-ylcarbazol-3-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
CID 121343394
5-dibenzofuran-4-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene;5-dibenzothiophen-4-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene;9-phenyl-5-(9-phenylcarbazol-1-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene;9-phenyl-5-(9-phenylcarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene;9-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22,24-dodecaene
CID 159371655
2,7-diphenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3,6-diphenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzofuro[2,3-a]carbazole;5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzofuro[3,2-c]carbazole;12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-c]carbazole;2-phenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3-phenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 157086149
3-dibenzofuran-3-yl-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-dibenzofuran-4-yl-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-dibenzothiophen-2-yl-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 164995701
5-[3-(9-naphthalen-2-ylcarbazol-3-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 134168814
11-(4-naphthalen-2-ylphenyl)-15-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;11-naphthalen-2-yl-15-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 158473976

Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 159959675) is lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is C.C.C.[CH3-].[Li+].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccc5c(c4)oc4ccccc45)c23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)oc4ccccc45)ccc32)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.
What is the InChIKey of lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is CPBQFPBENPIRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS.C42H26N2O.C36H22N2O.C10H8NO.3CH4.CH3.Li/c1-3-11-30-25-32(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;1-2-10-29(11-3-1)43-37-15-7-4-12-31(37)35-24-27(18-22-39(35)43)28-19-23-40-36(25-28)32-13-5-8-16-38(32)44(40)30-20-21-34-33-14-6-9-17-41(33)45-42(34)26-30;1-2-10-23(11-3-1)37-31-16-8-5-14-29(31)35-32(37)21-20-28-25-12-4-7-15-30(25)38(36(28)35)24-18-19-27-26-13-6-9-17-33(26)39-34(27)22-24;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;;;;/h1-27H;1-26H;1-22H;1-6H,7H2;3*1H4;1H3;/q;;;+1;;;;-1;+1.
What are the key properties of lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 1915.34 g/mol, XLogP of 35.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;carbanide;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-phenylcarbazole;12-dibenzofuran-3-yl-5-phenylindolo[3,2-c]carbazole;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;methane;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 159959675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).