CID 163540691

C118H85F20LiN17O3+ — CID 163540691

About CID 163540691

CID 163540691 (PubChem CID 163540691) has the molecular formula C118H85F20LiN17O3+ and a molecular weight of 2175.99 g/mol.

Molecular Properties

• Compound Name: CID 163540691
• PubChem CID: 163540691
• Molecular Formula: C118H85F20LiN17O3+
• Molecular Weight: 2175.99 g/mol
• Exact Mass: 2174.69
• IUPAC Name: —
• SMILES: 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=CC2C3C=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
• InChI: InChI=1S/C39H13F9N4.C31H11F11N4O2.C22H28N4.C17H26N4.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;1-23-17-11-5-6-12-18(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;/h2-9,17,27H,1H3;2-9H,1H3;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-13,16-17H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;+1
• InChIKey: FAVWNBWVGIHQJU-UHFFFAOYSA-N
• XLogP: 22.23
• TPSA: 227.02 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2175.99
LogP ≤ 5	22.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163540691?

The IUPAC name of CID 163540691 (CID 163540691) is not available.

What is the SMILES notation for CID 163540691?

The canonical SMILES for CID 163540691 is 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=CC2C3C=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 163540691?

The InChIKey is FAVWNBWVGIHQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H13F9N4.C31H11F11N4O2.C22H28N4.C17H26N4.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;1-23-17-11-5-6-12-18(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;/h2-9,17,27H,1H3;2-9H,1H3;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-13,16-17H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;+1.

What are the key properties of CID 163540691?

CID 163540691 has a molecular weight of 2175.99 g/mol, XLogP of 22.23, 6 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163540691 is sourced from PubChem (CID 163540691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).