CID 159764575

C135H175Cl3FN23O7 — CID 159764575

IUPAC—
SMILESCCCC(=O)CCc1ccc(N2CCN(c3ccc(CN)cc3)CC2)cc1.CCCC(=O)CCc1ccc(N2CCN(c3ccc(CN)cc3)CC2)cc1.CCCC(=O)Cl.CCCC(=O)NCc1ccc(N2CCN(c3ccc(CNC(=O)c4c(CC)nc5cc(Cl)ccn45)cc3)CC2)cc1.CCc1nc2cc(Cl)ccn2c1C(=O)O.NCc1ccc(N2CCN(c3ccc(CN)cc3)CC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[C-]#[N+]c1ccc(F)cc1.[C-]#[N+]c1ccc(N2CCN(c3ccc(C#N)cc3)CC2)cc1.[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C32H37ClN6O2.2C23H31N3O.C18H16N4.C18H24N4.C10H9ClN2O2.C7H4FN.C4H7ClO.8H2/c1-3-5-30(40)34-21-23-6-10-26(11-7-23)37-16-18-38(19-17-37)27-12-8-24(9-13-27)22-35-32(41)31-28(4-2)36-29-20-25(33)14-15-39(29)31;2*1-2-3-23(27)13-8-19-4-9-21(10-5-19)25-14-16-26(17-15-25)22-11-6-20(18-24)7-12-22;1-20-16-4-8-18(9-5-16)22-12-10-21(11-13-22)17-6-2-15(14-19)3-7-17;19-13-15-1-5-17(6-2-15)21-9-11-22(12-10-21)18-7-3-16(14-20)4-8-18;1-2-7-9(10(14)15)13-4-3-6(11)5-8(13)12-7;1-9-7-4-2-6(8)3-5-7;1-2-3-4(5)6;;;;;;;;/h6-15,20H,3-5,16-19,21-22H2,1-2H3,(H,34,40)(H,35,41);2*4-7,9-12H,2-3,8,13-18,24H2,1H3;2-9H,10-13H2;1-8H,9-14,19-20H2;3-5H,2H2,1H3,(H,14,15);2-5H;2-3H2,1H3;8*1H/i;;;;;;;;5*1+1D;3*1+1
InChIKeyNFIIQPUEFWOVCW-TUMLYBIZSA-N
MW2370.48 g/mol
LogP26.28
Rot. Bonds36

About CID 159764575

CID 159764575 (PubChem CID 159764575) has the molecular formula C135H175Cl3FN23O7 and a molecular weight of 2370.48 g/mol.

Molecular Properties

Compound NameCID 159764575
PubChem CID159764575
Molecular FormulaC135H175Cl3FN23O7
Molecular Weight2370.48 g/mol
Exact Mass2367.39
IUPAC Name—
SMILESCCCC(=O)CCc1ccc(N2CCN(c3ccc(CN)cc3)CC2)cc1.CCCC(=O)CCc1ccc(N2CCN(c3ccc(CN)cc3)CC2)cc1.CCCC(=O)Cl.CCCC(=O)NCc1ccc(N2CCN(c3ccc(CNC(=O)c4c(CC)nc5cc(Cl)ccn45)cc3)CC2)cc1.CCc1nc2cc(Cl)ccn2c1C(=O)O.NCc1ccc(N2CCN(c3ccc(CN)cc3)CC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[C-]#[N+]c1ccc(F)cc1.[C-]#[N+]c1ccc(N2CCN(c3ccc(C#N)cc3)CC2)cc1.[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C32H37ClN6O2.2C23H31N3O.C18H16N4.C18H24N4.C10H9ClN2O2.C7H4FN.C4H7ClO.8H2/c1-3-5-30(40)34-21-23-6-10-26(11-7-23)37-16-18-38(19-17-37)27-12-8-24(9-13-27)22-35-32(41)31-28(4-2)36-29-20-25(33)14-15-39(29)31;2*1-2-3-23(27)13-8-19-4-9-21(10-5-19)25-14-16-26(17-15-25)22-11-6-20(18-24)7-12-22;1-20-16-4-8-18(9-5-16)22-12-10-21(11-13-22)17-6-2-15(14-19)3-7-17;19-13-15-1-5-17(6-2-15)21-9-11-22(12-10-21)18-7-3-16(14-20)4-8-18;1-2-7-9(10(14)15)13-4-3-6(11)5-8(13)12-7;1-9-7-4-2-6(8)3-5-7;1-2-3-4(5)6;;;;;;;;/h6-15,20H,3-5,16-19,21-22H2,1-2H3,(H,34,40)(H,35,41);2*4-7,9-12H,2-3,8,13-18,24H2,1H3;2-9H,10-13H2;1-8H,9-14,19-20H2;3-5H,2H2,1H3,(H,14,15);2-5H;2-3H2,1H3;8*1H/i;;;;;;;;5*1+1D;3*1+1
InChIKeyNFIIQPUEFWOVCW-TUMLYBIZSA-N
XLogP26.28
TPSA350.30 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002370.48
LogP ≤ 526.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159764575?
The IUPAC name of CID 159764575 (CID 159764575) is not available.
What is the SMILES notation for CID 159764575?
The canonical SMILES for CID 159764575 is CCCC(=O)CCc1ccc(N2CCN(c3ccc(CN)cc3)CC2)cc1.CCCC(=O)CCc1ccc(N2CCN(c3ccc(CN)cc3)CC2)cc1.CCCC(=O)Cl.CCCC(=O)NCc1ccc(N2CCN(c3ccc(CNC(=O)c4c(CC)nc5cc(Cl)ccn45)cc3)CC2)cc1.CCc1nc2cc(Cl)ccn2c1C(=O)O.NCc1ccc(N2CCN(c3ccc(CN)cc3)CC2)cc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[C-]#[N+]c1ccc(F)cc1.[C-]#[N+]c1ccc(N2CCN(c3ccc(C#N)cc3)CC2)cc1.[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 159764575?
The InChIKey is NFIIQPUEFWOVCW-TUMLYBIZSA-N. The full InChI is InChI=1S/C32H37ClN6O2.2C23H31N3O.C18H16N4.C18H24N4.C10H9ClN2O2.C7H4FN.C4H7ClO.8H2/c1-3-5-30(40)34-21-23-6-10-26(11-7-23)37-16-18-38(19-17-37)27-12-8-24(9-13-27)22-35-32(41)31-28(4-2)36-29-20-25(33)14-15-39(29)31;2*1-2-3-23(27)13-8-19-4-9-21(10-5-19)25-14-16-26(17-15-25)22-11-6-20(18-24)7-12-22;1-20-16-4-8-18(9-5-16)22-12-10-21(11-13-22)17-6-2-15(14-19)3-7-17;19-13-15-1-5-17(6-2-15)21-9-11-22(12-10-21)18-7-3-16(14-20)4-8-18;1-2-7-9(10(14)15)13-4-3-6(11)5-8(13)12-7;1-9-7-4-2-6(8)3-5-7;1-2-3-4(5)6;;;;;;;;/h6-15,20H,3-5,16-19,21-22H2,1-2H3,(H,34,40)(H,35,41);2*4-7,9-12H,2-3,8,13-18,24H2,1H3;2-9H,10-13H2;1-8H,9-14,19-20H2;3-5H,2H2,1H3,(H,14,15);2-5H;2-3H2,1H3;8*1H/i;;;;;;;;5*1+1D;3*1+1.
What are the key properties of CID 159764575?
CID 159764575 has a molecular weight of 2370.48 g/mol, XLogP of 26.28, 36 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159764575 is sourced from PubChem (CID 159764575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).