CID 159555038

C88H118B3Cl3N22O5 — CID 159555038

IUPAC—
SMILESC.C.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)nn(C)c2cc1N(C)c1ccnc(Cl)n1.[B]
InChIInChI=1S/C24H28N6.2C16H16ClN5O.C15H16ClN5.C9H13N.C2H5B2O3.6CH4.B/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;1-9-7-11-10(2)19-21(4)13(11)8-12(9)20(3)14-5-6-17-15(16)18-14;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;5-8H,1-4H3;4-5H,10H2,1-3H3;2H2,1H3;6*1H4;
InChIKeyAWEXFANMFYFMLM-UHFFFAOYSA-N
MW1702.86 g/mol
LogP21.11
Rot. Bonds14

About CID 159555038

CID 159555038 (PubChem CID 159555038) has the molecular formula C88H118B3Cl3N22O5 and a molecular weight of 1702.86 g/mol.

Molecular Properties

Compound NameCID 159555038
PubChem CID159555038
Molecular FormulaC88H118B3Cl3N22O5
Molecular Weight1702.86 g/mol
Exact Mass1700.90
IUPAC Name—
SMILESC.C.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)nn(C)c2cc1N(C)c1ccnc(Cl)n1.[B]
InChIInChI=1S/C24H28N6.2C16H16ClN5O.C15H16ClN5.C9H13N.C2H5B2O3.6CH4.B/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;1-9-7-11-10(2)19-21(4)13(11)8-12(9)20(3)14-5-6-17-15(16)18-14;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;5-8H,1-4H3;4-5H,10H2,1-3H3;2H2,1H3;6*1H4;
InChIKeyAWEXFANMFYFMLM-UHFFFAOYSA-N
XLogP21.11
TPSA295.08 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001702.86
LogP ≤ 521.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

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 159555038?
The IUPAC name of CID 159555038 (CID 159555038) is not available.
What is the SMILES notation for CID 159555038?
The canonical SMILES for CID 159555038 is C.C.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)nn(C)c2cc1N(C)c1ccnc(Cl)n1.[B].
What is the InChIKey of CID 159555038?
The InChIKey is AWEXFANMFYFMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6.2C16H16ClN5O.C15H16ClN5.C9H13N.C2H5B2O3.6CH4.B/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;1-9-7-11-10(2)19-21(4)13(11)8-12(9)20(3)14-5-6-17-15(16)18-14;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;5-8H,1-4H3;4-5H,10H2,1-3H3;2H2,1H3;6*1H4;.
What are the key properties of CID 159555038?
CID 159555038 has a molecular weight of 1702.86 g/mol, XLogP of 21.11, 14 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159555038 is sourced from PubChem (CID 159555038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).