CID 159274922

C85H110B3Cl3N22O5 — CID 159274922

IUPAC—
SMILESC.C.C.C.CC(=O)n1nc(C)c2cc(C)c(N(C)c3ccnc(Cl)n3)cc21.CC(=O)n1nc(C)c2cc(C)c(N(C)c3ccnc(Cl)n3)cc21.C[B]OOCB=O.Cc1cc(C)c(N)cc1C.Cc1cc(C)c(Nc2nccc(N(C)c3cc4c(cc3C)c(C)nn4C)n2)cc1C.Cc1cc2c(C)[nH]nc2cc1N(C)c1ccnc(Cl)n1.[B].[H][2H]
InChIInChI=1S/C24H28N6.2C16H16ClN5O.C14H14ClN5.C9H13N.C2H5B2O3.4CH4.B.H2/c1-14-10-16(3)20(12-15(14)2)26-24-25-9-8-23(27-24)29(6)21-13-22-19(11-17(21)4)18(5)28-30(22)7;2*1-9-7-12-10(2)20-22(11(3)23)14(12)8-13(9)21(4)15-5-6-18-16(17)19-15;1-8-6-10-9(2)18-19-11(10)7-12(8)20(3)13-4-5-16-14(15)17-13;1-6-4-8(3)9(10)5-7(6)2;1-3-7-6-2-4-5;;;;;;/h8-13H,1-7H3,(H,25,26,27);2*5-8H,1-4H3;4-7H,1-3H3,(H,18,19);4-5H,10H2,1-3H3;2H2,1H3;4*1H4;;1H/i;;;;;;;;;;;1+1
InChIKeyDRHDBGLVGFELGJ-KBXBZICCSA-N
MW1659.77 g/mol
LogP20.07
Rot. Bonds14

About CID 159274922

CID 159274922 (PubChem CID 159274922) has the molecular formula C85H110B3Cl3N22O5 and a molecular weight of 1659.77 g/mol.

Molecular Properties

Compound NameCID 159274922
PubChem CID159274922
Molecular FormulaC85H110B3Cl3N22O5
Molecular Weight1659.77 g/mol
Exact Mass1657.84
IUPAC Name—
SMILESC.C.C.C.CC(=O)n1nc(C)c2cc(C)c(N(C)c3ccnc(Cl)n3)cc21.CC(=O)n1nc(C)c2cc(C)c(N(C)c3ccnc(Cl)n3)cc21.C[B]OOCB=O.Cc1cc(C)c(N)cc1C.Cc1cc(C)c(Nc2nccc(N(C)c3cc4c(cc3C)c(C)nn4C)n2)cc1C.Cc1cc2c(C)[nH]nc2cc1N(C)c1ccnc(Cl)n1.[B].[H][2H]
InChIInChI=1S/C24H28N6.2C16H16ClN5O.C14H14ClN5.C9H13N.C2H5B2O3.4CH4.B.H2/c1-14-10-16(3)20(12-15(14)2)26-24-25-9-8-23(27-24)29(6)21-13-22-19(11-17(21)4)18(5)28-30(22)7;2*1-9-7-12-10(2)20-22(11(3)23)14(12)8-13(9)21(4)15-5-6-18-16(17)19-15;1-8-6-10-9(2)18-19-11(10)7-12(8)20(3)13-4-5-16-14(15)17-13;1-6-4-8(3)9(10)5-7(6)2;1-3-7-6-2-4-5;;;;;;/h8-13H,1-7H3,(H,25,26,27);2*5-8H,1-4H3;4-7H,1-3H3,(H,18,19);4-5H,10H2,1-3H3;2H2,1H3;4*1H4;;1H/i;;;;;;;;;;;1+1
InChIKeyDRHDBGLVGFELGJ-KBXBZICCSA-N
XLogP20.07
TPSA305.94 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001659.77
LogP ≤ 520.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159274922?
The IUPAC name of CID 159274922 (CID 159274922) is not available.
What is the SMILES notation for CID 159274922?
The canonical SMILES for CID 159274922 is C.C.C.C.CC(=O)n1nc(C)c2cc(C)c(N(C)c3ccnc(Cl)n3)cc21.CC(=O)n1nc(C)c2cc(C)c(N(C)c3ccnc(Cl)n3)cc21.C[B]OOCB=O.Cc1cc(C)c(N)cc1C.Cc1cc(C)c(Nc2nccc(N(C)c3cc4c(cc3C)c(C)nn4C)n2)cc1C.Cc1cc2c(C)[nH]nc2cc1N(C)c1ccnc(Cl)n1.[B].[H][2H].
What is the InChIKey of CID 159274922?
The InChIKey is DRHDBGLVGFELGJ-KBXBZICCSA-N. The full InChI is InChI=1S/C24H28N6.2C16H16ClN5O.C14H14ClN5.C9H13N.C2H5B2O3.4CH4.B.H2/c1-14-10-16(3)20(12-15(14)2)26-24-25-9-8-23(27-24)29(6)21-13-22-19(11-17(21)4)18(5)28-30(22)7;2*1-9-7-12-10(2)20-22(11(3)23)14(12)8-13(9)21(4)15-5-6-18-16(17)19-15;1-8-6-10-9(2)18-19-11(10)7-12(8)20(3)13-4-5-16-14(15)17-13;1-6-4-8(3)9(10)5-7(6)2;1-3-7-6-2-4-5;;;;;;/h8-13H,1-7H3,(H,25,26,27);2*5-8H,1-4H3;4-7H,1-3H3,(H,18,19);4-5H,10H2,1-3H3;2H2,1H3;4*1H4;;1H/i;;;;;;;;;;;1+1.
What are the key properties of CID 159274922?
CID 159274922 has a molecular weight of 1659.77 g/mol, XLogP of 20.07, 14 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159274922 is sourced from PubChem (CID 159274922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).