lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate

C117H81LiN7O+ — CID 157059101

IUPAClithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate
SMILESCC1(C)c2cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.[Li+].[O-]c1cccc2ccc[nH+]c12
InChIInChI=1S/C66H45N3.C42H29N3.C9H7NO.Li/c1-66(2)61-39-46(31-32-57(61)60-40-58-55-29-17-15-27-53(55)54-28-16-18-30-56(54)59(58)41-62(60)66)63-67-64(51-35-47(42-19-7-3-8-20-42)33-48(36-51)43-21-9-4-10-22-43)69-65(68-63)52-37-49(44-23-11-5-12-24-44)34-50(38-52)45-25-13-6-14-26-45;1-42(2)37-23-28(41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27)21-22-33(37)36-24-34-31-19-11-9-17-29(31)30-18-10-12-20-32(30)35(34)25-38(36)42;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-41H,1-2H3;3-25H,1-2H3;1-6,11H;/q;;;+1
InChIKeyABCMYPNPBLFQKF-UHFFFAOYSA-N
MW1607.92 g/mol
LogP25.68
Rot. Bonds10

About lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate

lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate (PubChem CID 157059101) has the molecular formula C117H81LiN7O+ and a molecular weight of 1607.92 g/mol. Its IUPAC name is lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate
PubChem CID157059101
Molecular FormulaC117H81LiN7O+
Molecular Weight1607.92 g/mol
Exact Mass1606.67
IUPAC Namelithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate
SMILESCC1(C)c2cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.[Li+].[O-]c1cccc2ccc[nH+]c12
InChIInChI=1S/C66H45N3.C42H29N3.C9H7NO.Li/c1-66(2)61-39-46(31-32-57(61)60-40-58-55-29-17-15-27-53(55)54-28-16-18-30-56(54)59(58)41-62(60)66)63-67-64(51-35-47(42-19-7-3-8-20-42)33-48(36-51)43-21-9-4-10-22-43)69-65(68-63)52-37-49(44-23-11-5-12-24-44)34-50(38-52)45-25-13-6-14-26-45;1-42(2)37-23-28(41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27)21-22-33(37)36-24-34-31-19-11-9-17-29(31)30-18-10-12-20-32(30)35(34)25-38(36)42;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-41H,1-2H3;3-25H,1-2H3;1-6,11H;/q;;;+1
InChIKeyABCMYPNPBLFQKF-UHFFFAOYSA-N
XLogP25.68
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001607.92
LogP ≤ 525.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate with MolForge

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Related Compounds

lithium;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;bis(iridium);methane;quinolin-1-ium-8-olate
CID 157162260
5-[2'-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]quinolin-8-ol
CID 71036768
7-[2'-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]quinolin-8-ol
CID 71036770
5-[2-[4-(1-Phenylbenzimidazol-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]quinolin-8-ol
CID 71036779
Lithium 5,5'-[2-(4,6-diphenyl-1,3,5-triazinyl)-(9,10-anthracenediyl)]-bis-8-quinolinolate
CID 122443720
5-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]-8-methoxy-1-methylquinolin-1-ium
CID 123673830
5-[2-(4-Cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline
CID 123902987
5-[2'-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-1-ethyl-8-methoxyquinolin-1-ium
CID 123944529
7-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]quinolin-8-ol
CID 136502740
5-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-yl]quinolin-8-ol
CID 136502741
7-[6,6,12,12-Tetramethyl-2-(1-phenylbenzimidazol-2-yl)indeno[1,2-b]fluoren-8-yl]quinolin-8-ol
CID 136502742
5-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]quinolin-8-ol
CID 136502745

Frequently Asked Questions

What is the IUPAC name of lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate?
The IUPAC name of lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate (CID 157059101) is lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate.
What is the SMILES notation for lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate?
The canonical SMILES for lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate is CC1(C)c2cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.[Li+].[O-]c1cccc2ccc[nH+]c12.
What is the InChIKey of lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate?
The InChIKey is ABCMYPNPBLFQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N3.C42H29N3.C9H7NO.Li/c1-66(2)61-39-46(31-32-57(61)60-40-58-55-29-17-15-27-53(55)54-28-16-18-30-56(54)59(58)41-62(60)66)63-67-64(51-35-47(42-19-7-3-8-20-42)33-48(36-51)43-21-9-4-10-22-43)69-65(68-63)52-37-49(44-23-11-5-12-24-44)34-50(38-52)45-25-13-6-14-26-45;1-42(2)37-23-28(41-44-39(26-13-5-3-6-14-26)43-40(45-41)27-15-7-4-8-16-27)21-22-33(37)36-24-34-31-19-11-9-17-29(31)30-18-10-12-20-32(30)35(34)25-38(36)42;11-8-5-1-3-7-4-2-6-10-9(7)8;/h3-41H,1-2H3;3-25H,1-2H3;1-6,11H;/q;;;+1.
What are the key properties of lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate?
lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate has a molecular weight of 1607.92 g/mol, XLogP of 25.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,6-diphenyl-1,3,5-triazine;quinolin-1-ium-8-olate is sourced from PubChem (CID 157059101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).