CID 158286823

C77H132Cl3FN21O19P23S — CID 158286823

IUPAC—
SMILESCCN(CC)CC.COC(=O)c1ccc(N)c(NCc2cncn2C)c1.COC(=O)c1ccc([N+](=O)[O-])c(F)c1.COC(=O)c1ccc([N+](=O)[O-])c(NCc2cncn2C)c1.COC(=O)c1ccc2nc(CCl)n(Cc3cncn3C)c2c1.COC(=O)c1ccc2nc(CO)n(Cc3cncn3C)c2c1.Cn1cncc1CN.O=C(O)CO.O=S(Cl)Cl.PPP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][H]
InChIInChI=1S/C15H15ClN4O2.C15H16N4O3.C13H14N4O4.C13H16N4O2.C8H6FNO4.C6H15N.C5H9N3.C2H4O3.Cl2OS.H25P23.6H2/c1-19-9-17-7-11(19)8-20-13-5-10(15(21)22-2)3-4-12(13)18-14(20)6-16;1-18-9-16-6-11(18)7-19-13-5-10(15(21)22-2)3-4-12(13)17-14(19)8-20;1-16-8-14-6-10(16)7-15-11-5-9(13(18)21-2)3-4-12(11)17(19)20;1-17-8-15-6-10(17)7-16-12-5-9(13(18)19-2)3-4-11(12)14;1-14-8(11)5-2-3-7(10(12)13)6(9)4-5;1-4-7(5-2)6-3;1-8-4-7-3-5(8)2-6;3-1-2(4)5;1-4(2)3;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9;;;;;;/h3-5,7,9H,6,8H2,1-2H3;3-6,9,20H,7-8H2,1-2H3;3-6,8,15H,7H2,1-2H3;3-6,8,16H,7,14H2,1-2H3;2-4H,1H3;4-6H2,1-3H3;3-4H,2,6H2,1H3;3H,1H2,(H,4,5);;13H,1-12H2;6*1H/i;;;;;;;;;;4*1+1D;1+1;
InChIKeyGKWMVOFNDGCDSZ-UXSAFGICSA-N
MW2534.91 g/mol
LogP24.01
Rot. Bonds34

About CID 158286823

CID 158286823 (PubChem CID 158286823) has the molecular formula C77H132Cl3FN21O19P23S and a molecular weight of 2534.91 g/mol.

Molecular Properties

Compound NameCID 158286823
PubChem CID158286823
Molecular FormulaC77H132Cl3FN21O19P23S
Molecular Weight2534.91 g/mol
Exact Mass2532.33
IUPAC Name—
SMILESCCN(CC)CC.COC(=O)c1ccc(N)c(NCc2cncn2C)c1.COC(=O)c1ccc([N+](=O)[O-])c(F)c1.COC(=O)c1ccc([N+](=O)[O-])c(NCc2cncn2C)c1.COC(=O)c1ccc2nc(CCl)n(Cc3cncn3C)c2c1.COC(=O)c1ccc2nc(CO)n(Cc3cncn3C)c2c1.Cn1cncc1CN.O=C(O)CO.O=S(Cl)Cl.PPP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][H]
InChIInChI=1S/C15H15ClN4O2.C15H16N4O3.C13H14N4O4.C13H16N4O2.C8H6FNO4.C6H15N.C5H9N3.C2H4O3.Cl2OS.H25P23.6H2/c1-19-9-17-7-11(19)8-20-13-5-10(15(21)22-2)3-4-12(13)18-14(20)6-16;1-18-9-16-6-11(18)7-19-13-5-10(15(21)22-2)3-4-12(13)17-14(19)8-20;1-16-8-14-6-10(16)7-15-11-5-9(13(18)21-2)3-4-12(11)17(19)20;1-17-8-15-6-10(17)7-16-12-5-9(13(18)19-2)3-4-11(12)14;1-14-8(11)5-2-3-7(10(12)13)6(9)4-5;1-4-7(5-2)6-3;1-8-4-7-3-5(8)2-6;3-1-2(4)5;1-4(2)3;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9;;;;;;/h3-5,7,9H,6,8H2,1-2H3;3-6,9,20H,7-8H2,1-2H3;3-6,8,15H,7H2,1-2H3;3-6,8,16H,7,14H2,1-2H3;2-4H,1H3;4-6H2,1-3H3;3-4H,2,6H2,1H3;3H,1H2,(H,4,5);;13H,1-12H2;6*1H/i;;;;;;;;;;4*1+1D;1+1;
InChIKeyGKWMVOFNDGCDSZ-UXSAFGICSA-N
XLogP24.01
TPSA516.69 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds34
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002534.91
LogP ≤ 524.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158286823?
The IUPAC name of CID 158286823 (CID 158286823) is not available.
What is the SMILES notation for CID 158286823?
The canonical SMILES for CID 158286823 is CCN(CC)CC.COC(=O)c1ccc(N)c(NCc2cncn2C)c1.COC(=O)c1ccc([N+](=O)[O-])c(F)c1.COC(=O)c1ccc([N+](=O)[O-])c(NCc2cncn2C)c1.COC(=O)c1ccc2nc(CCl)n(Cc3cncn3C)c2c1.COC(=O)c1ccc2nc(CO)n(Cc3cncn3C)c2c1.Cn1cncc1CN.O=C(O)CO.O=S(Cl)Cl.PPP(P)P(P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][H].
What is the InChIKey of CID 158286823?
The InChIKey is GKWMVOFNDGCDSZ-UXSAFGICSA-N. The full InChI is InChI=1S/C15H15ClN4O2.C15H16N4O3.C13H14N4O4.C13H16N4O2.C8H6FNO4.C6H15N.C5H9N3.C2H4O3.Cl2OS.H25P23.6H2/c1-19-9-17-7-11(19)8-20-13-5-10(15(21)22-2)3-4-12(13)18-14(20)6-16;1-18-9-16-6-11(18)7-19-13-5-10(15(21)22-2)3-4-12(13)17-14(19)8-20;1-16-8-14-6-10(16)7-15-11-5-9(13(18)21-2)3-4-12(11)17(19)20;1-17-8-15-6-10(17)7-16-12-5-9(13(18)19-2)3-4-11(12)14;1-14-8(11)5-2-3-7(10(12)13)6(9)4-5;1-4-7(5-2)6-3;1-8-4-7-3-5(8)2-6;3-1-2(4)5;1-4(2)3;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9;;;;;;/h3-5,7,9H,6,8H2,1-2H3;3-6,9,20H,7-8H2,1-2H3;3-6,8,15H,7H2,1-2H3;3-6,8,16H,7,14H2,1-2H3;2-4H,1H3;4-6H2,1-3H3;3-4H,2,6H2,1H3;3H,1H2,(H,4,5);;13H,1-12H2;6*1H/i;;;;;;;;;;4*1+1D;1+1;.
What are the key properties of CID 158286823?
CID 158286823 has a molecular weight of 2534.91 g/mol, XLogP of 24.01, 34 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158286823 is sourced from PubChem (CID 158286823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).