CID 159010637

C143H88F20LiN28O3+ — CID 159010637

IUPAC—
SMILESC#Cc1nc2nc3cc(-c4ccc5nc6nc(C#N)c(C#N)nc6nc5c4)ccc3nc2nc1C#N.CC(F)(F)c1cc(C(F)(F)F)c2nc3c4ccc5c(=O)n6c7cc(C(F)(F)F)cc(C(F)(F)F)c7nc6c6ccc(c(=O)n3c2c1)c4c56.CN(C)C1=CC2=C3C=C(N(C)C)C=CN3CCCN2C=C1.CN1c2ccccc2N(C)C12CCCCC21N(C)c2ccccc2N1C.Cc1c(F)c(F)c(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)C(=C(C#N)C#N)c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-4)c(F)c1F.[Li+].[O-]c1cccc2ccc[nH+]c12
InChIInChI=1S/C39H11F9N4.C31H11F11N4O2.C25H7N11.C22H28N4.C17H24N4.C9H7NO.Li/c1-14-31(40)33(42)29(34(43)32(14)41)15-2-4-19-21-8-26-22(9-25(21)27(23(19)6-15)17(10-49)11-50)20-5-3-16(7-24(20)28(26)18(12-51)13-52)30-35(44)37(46)39(48)38(47)36(30)45;1-28(32,33)10-6-16(30(37,38)39)22-18(8-10)45-24(43-22)12-2-5-15-21-13(3-4-14(20(12)21)26(45)47)25-44-23-17(31(40,41)42)7-11(29(34,35)36)9-19(23)46(25)27(15)48;1-2-14-19(9-26)34-23-22(29-14)32-17-7-12(3-5-15(17)30-23)13-4-6-16-18(8-13)33-25-24(31-16)35-20(10-27)21(11-28)36-25;1-23-17-11-5-6-12-18(17)24(2)21(23)15-9-10-16-22(21)25(3)19-13-7-8-14-20(19)26(22)4;1-18(2)14-6-10-20-8-5-9-21-11-7-15(19(3)4)13-17(21)16(20)12-14;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-9H,1H3;2-9H,1H3;1,3-8H;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-13H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;;+1
InChIKeyJSLBCPKZVLQKNL-UHFFFAOYSA-N
MW2633.37 g/mol
LogP25.48
Rot. Bonds6

About CID 159010637

CID 159010637 (PubChem CID 159010637) has the molecular formula C143H88F20LiN28O3+ and a molecular weight of 2633.37 g/mol.

Molecular Properties

Compound NameCID 159010637
PubChem CID159010637
Molecular FormulaC143H88F20LiN28O3+
Molecular Weight2633.37 g/mol
Exact Mass2631.74
IUPAC Name—
SMILESC#Cc1nc2nc3cc(-c4ccc5nc6nc(C#N)c(C#N)nc6nc5c4)ccc3nc2nc1C#N.CC(F)(F)c1cc(C(F)(F)F)c2nc3c4ccc5c(=O)n6c7cc(C(F)(F)F)cc(C(F)(F)F)c7nc6c6ccc(c(=O)n3c2c1)c4c56.CN(C)C1=CC2=C3C=C(N(C)C)C=CN3CCCN2C=C1.CN1c2ccccc2N(C)C12CCCCC21N(C)c2ccccc2N1C.Cc1c(F)c(F)c(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)C(=C(C#N)C#N)c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-4)c(F)c1F.[Li+].[O-]c1cccc2ccc[nH+]c12
InChIInChI=1S/C39H11F9N4.C31H11F11N4O2.C25H7N11.C22H28N4.C17H24N4.C9H7NO.Li/c1-14-31(40)33(42)29(34(43)32(14)41)15-2-4-19-21-8-26-22(9-25(21)27(23(19)6-15)17(10-49)11-50)20-5-3-16(7-24(20)28(26)18(12-51)13-52)30-35(44)37(46)39(48)38(47)36(30)45;1-28(32,33)10-6-16(30(37,38)39)22-18(8-10)45-24(43-22)12-2-5-15-21-13(3-4-14(20(12)21)26(45)47)25-44-23-17(31(40,41)42)7-11(29(34,35)36)9-19(23)46(25)27(15)48;1-2-14-19(9-26)34-23-22(29-14)32-17-7-12(3-5-15(17)30-23)13-4-6-16-18(8-13)33-25-24(31-16)35-20(10-27)21(11-28)36-25;1-23-17-11-5-6-12-18(17)24(2)21(23)15-9-10-16-22(21)25(3)19-13-7-8-14-20(19)26(22)4;1-18(2)14-6-10-20-8-5-9-21-11-7-15(19(3)4)13-17(21)16(20)12-14;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-9H,1H3;2-9H,1H3;1,3-8H;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-13H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;;+1
InChIKeyJSLBCPKZVLQKNL-UHFFFAOYSA-N
XLogP25.48
TPSA401.51 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds6
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002633.37
LogP ≤ 525.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159010637?
The IUPAC name of CID 159010637 (CID 159010637) is not available.
What is the SMILES notation for CID 159010637?
The canonical SMILES for CID 159010637 is C#Cc1nc2nc3cc(-c4ccc5nc6nc(C#N)c(C#N)nc6nc5c4)ccc3nc2nc1C#N.CC(F)(F)c1cc(C(F)(F)F)c2nc3c4ccc5c(=O)n6c7cc(C(F)(F)F)cc(C(F)(F)F)c7nc6c6ccc(c(=O)n3c2c1)c4c56.CN(C)C1=CC2=C3C=C(N(C)C)C=CN3CCCN2C=C1.CN1c2ccccc2N(C)C12CCCCC21N(C)c2ccccc2N1C.Cc1c(F)c(F)c(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)C(=C(C#N)C#N)c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-4)c(F)c1F.[Li+].[O-]c1cccc2ccc[nH+]c12.
What is the InChIKey of CID 159010637?
The InChIKey is JSLBCPKZVLQKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H11F9N4.C31H11F11N4O2.C25H7N11.C22H28N4.C17H24N4.C9H7NO.Li/c1-14-31(40)33(42)29(34(43)32(14)41)15-2-4-19-21-8-26-22(9-25(21)27(23(19)6-15)17(10-49)11-50)20-5-3-16(7-24(20)28(26)18(12-51)13-52)30-35(44)37(46)39(48)38(47)36(30)45;1-28(32,33)10-6-16(30(37,38)39)22-18(8-10)45-24(43-22)12-2-5-15-21-13(3-4-14(20(12)21)26(45)47)25-44-23-17(31(40,41)42)7-11(29(34,35)36)9-19(23)46(25)27(15)48;1-2-14-19(9-26)34-23-22(29-14)32-17-7-12(3-5-15(17)30-23)13-4-6-16-18(8-13)33-25-24(31-16)35-20(10-27)21(11-28)36-25;1-23-17-11-5-6-12-18(17)24(2)21(23)15-9-10-16-22(21)25(3)19-13-7-8-14-20(19)26(22)4;1-18(2)14-6-10-20-8-5-9-21-11-7-15(19(3)4)13-17(21)16(20)12-14;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-9H,1H3;2-9H,1H3;1,3-8H;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-13H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;;+1.
What are the key properties of CID 159010637?
CID 159010637 has a molecular weight of 2633.37 g/mol, XLogP of 25.48, 6 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159010637 is sourced from PubChem (CID 159010637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).