CID 159519625

C143H88F20LiN28O3+ — CID 159519625

IUPAC—
SMILESC#Cc1nc2nc3ccc(-c4ccc5nc6nc(C#N)c(C#N)nc6nc5c4)cc3nc2nc1C#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)34-24-22(29-14)30-15-5-3-12(7-17(15)32-24)13-4-6-16-18(8-13)33-25-23(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
InChIKeyMBQHLEWCZWPTEG-UHFFFAOYSA-N
MW2633.37 g/mol
LogP25.48
Rot. Bonds6

About CID 159519625

CID 159519625 (PubChem CID 159519625) has the molecular formula C143H88F20LiN28O3+ and a molecular weight of 2633.37 g/mol.

Molecular Properties

Compound NameCID 159519625
PubChem CID159519625
Molecular FormulaC143H88F20LiN28O3+
Molecular Weight2633.37 g/mol
Exact Mass2631.74
IUPAC Name—
SMILESC#Cc1nc2nc3ccc(-c4ccc5nc6nc(C#N)c(C#N)nc6nc5c4)cc3nc2nc1C#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)34-24-22(29-14)30-15-5-3-12(7-17(15)32-24)13-4-6-16-18(8-13)33-25-23(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
InChIKeyMBQHLEWCZWPTEG-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'}

Analyze CID 159519625 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159519625?
The IUPAC name of CID 159519625 (CID 159519625) is not available.
What is the SMILES notation for CID 159519625?
The canonical SMILES for CID 159519625 is C#Cc1nc2nc3ccc(-c4ccc5nc6nc(C#N)c(C#N)nc6nc5c4)cc3nc2nc1C#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 159519625?
The InChIKey is MBQHLEWCZWPTEG-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)34-24-22(29-14)30-15-5-3-12(7-17(15)32-24)13-4-6-16-18(8-13)33-25-23(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 159519625?
CID 159519625 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 159519625 is sourced from PubChem (CID 159519625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).