lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate

C139H88LiN16OS+ — CID 159676670

IUPAClithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate
SMILESC.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[H][H].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)cc3)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C66H48N2.C45H27NS.C18N12.C9H7NO.CH4.Li.H2/c1-6-16-49(17-7-1)53-26-37-60(38-27-53)67(61-39-28-54(29-40-61)50-18-8-2-9-19-50)62-41-30-56(31-42-62)57-34-45-64(46-35-57)68(63-43-32-55(33-44-63)51-20-10-3-11-21-51)66-47-36-59(52-22-12-4-13-23-52)48-65(66)58-24-14-5-15-25-58;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;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-48H;1-27H;;1-6,11H;1H4;;1H/q;;;;;+1;
InChIKeyMURKIOKSZOUHAI-UHFFFAOYSA-N
MW2037.35 g/mol
LogP32.41
Rot. Bonds15

About lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate

lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate (PubChem CID 159676670) has the molecular formula C139H88LiN16OS+ and a molecular weight of 2037.35 g/mol. Its IUPAC name is lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate.

Molecular Properties

Compound Namelithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate
PubChem CID159676670
Molecular FormulaC139H88LiN16OS+
Molecular Weight2037.35 g/mol
Exact Mass2035.72
IUPAC Namelithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate
SMILESC.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[H][H].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)cc3)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C66H48N2.C45H27NS.C18N12.C9H7NO.CH4.Li.H2/c1-6-16-49(17-7-1)53-26-37-60(38-27-53)67(61-39-28-54(29-40-61)50-18-8-2-9-19-50)62-41-30-56(31-42-62)57-34-45-64(46-35-57)68(63-43-32-55(33-44-63)51-20-10-3-11-21-51)66-47-36-59(52-22-12-4-13-23-52)48-65(66)58-24-14-5-15-25-58;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;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-48H;1-27H;;1-6,11H;1H4;;1H/q;;;;;+1;
InChIKeyMURKIOKSZOUHAI-UHFFFAOYSA-N
XLogP32.41
TPSA237.79 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002037.35
LogP ≤ 532.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

Analyze lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate?
The IUPAC name of lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate (CID 159676670) is lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate.
What is the SMILES notation for lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate?
The canonical SMILES for lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate is C.[C-]#[N+]c1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1[N+]#[C-].[H][H].[Li+].[O-]c1cccc2ccc[nH+]c12.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)cc3)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.
What is the InChIKey of lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate?
The InChIKey is MURKIOKSZOUHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2.C45H27NS.C18N12.C9H7NO.CH4.Li.H2/c1-6-16-49(17-7-1)53-26-37-60(38-27-53)67(61-39-28-54(29-40-61)50-18-8-2-9-19-50)62-41-30-56(31-42-62)57-34-45-64(46-35-57)68(63-43-32-55(33-44-63)51-20-10-3-11-21-51)66-47-36-59(52-22-12-4-13-23-52)48-65(66)58-24-14-5-15-25-58;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;1-23-17-18(24-2)30-16-14-12(26-8(4-20)10(6-22)28-14)11-13(15(16)29-17)27-9(5-21)7(3-19)25-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-48H;1-27H;;1-6,11H;1H4;;1H/q;;;;;+1;.
What are the key properties of lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate?
lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate has a molecular weight of 2037.35 g/mol, XLogP of 32.41, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;16,17-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;methane;molecular hydrogen;quinolin-1-ium-8-olate is sourced from PubChem (CID 159676670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).