CID 158309296

C56H80B3Cl3N24O3S2 — CID 158309296

IUPAC—
SMILESCN(CC1CCNCC1)c1cc(Nc2ncc(C#N)s2)ncn1.CNCC1CCN(B(C)O)CC1.ClCCl.Nc1cc(Cl)ncn1.[B]C(=O)N1CCC(CN(C)c2cc(N)ncn2)CC1.[B]C(=O)N1CCC(CN(C)c2cc(Nc3ncc(C#N)s3)ncn2)CC1
InChIInChI=1S/C16H18BN7OS.C15H19N7S.C12H18BN5O.C8H19BN2O.C4H4ClN3.CH2Cl2/c1-23(9-11-2-4-24(5-3-11)15(17)25)14-6-13(20-10-21-14)22-16-19-8-12(7-18)26-16;1-22(9-11-2-4-17-5-3-11)14-6-13(19-10-20-14)21-15-18-8-12(7-16)23-15;1-17(11-6-10(14)15-8-16-11)7-9-2-4-18(5-3-9)12(13)19;1-9(12)11-5-3-8(4-6-11)7-10-2;5-3-1-4(6)8-2-7-3;2-1-3/h6,8,10-11H,2-5,9H2,1H3,(H,19,20,21,22);6,8,10-11,17H,2-5,9H2,1H3,(H,18,19,20,21);6,8-9H,2-5,7H2,1H3,(H2,14,15,16);8,10,12H,3-7H2,1-2H3;1-2H,(H2,6,7,8);1H2
InChIKeyPZJZKRWLVDUJJK-UHFFFAOYSA-N
MW1340.35 g/mol
LogP6.63
Rot. Bonds16

About CID 158309296

CID 158309296 (PubChem CID 158309296) has the molecular formula C56H80B3Cl3N24O3S2 and a molecular weight of 1340.35 g/mol.

Molecular Properties

Compound NameCID 158309296
PubChem CID158309296
Molecular FormulaC56H80B3Cl3N24O3S2
Molecular Weight1340.35 g/mol
Exact Mass1338.56
IUPAC Name—
SMILESCN(CC1CCNCC1)c1cc(Nc2ncc(C#N)s2)ncn1.CNCC1CCN(B(C)O)CC1.ClCCl.Nc1cc(Cl)ncn1.[B]C(=O)N1CCC(CN(C)c2cc(N)ncn2)CC1.[B]C(=O)N1CCC(CN(C)c2cc(Nc3ncc(C#N)s3)ncn2)CC1
InChIInChI=1S/C16H18BN7OS.C15H19N7S.C12H18BN5O.C8H19BN2O.C4H4ClN3.CH2Cl2/c1-23(9-11-2-4-24(5-3-11)15(17)25)14-6-13(20-10-21-14)22-16-19-8-12(7-18)26-16;1-22(9-11-2-4-17-5-3-11)14-6-13(19-10-20-14)21-15-18-8-12(7-16)23-15;1-17(11-6-10(14)15-8-16-11)7-9-2-4-18(5-3-9)12(13)19;1-9(12)11-5-3-8(4-6-11)7-10-2;5-3-1-4(6)8-2-7-3;2-1-3/h6,8,10-11H,2-5,9H2,1H3,(H,19,20,21,22);6,8,10-11,17H,2-5,9H2,1H3,(H,18,19,20,21);6,8-9H,2-5,7H2,1H3,(H2,14,15,16);8,10,12H,3-7H2,1-2H3;1-2H,(H2,6,7,8);1H2
InChIKeyPZJZKRWLVDUJJK-UHFFFAOYSA-N
XLogP6.63
TPSA350.45 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.35
LogP ≤ 56.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158309296?
The IUPAC name of CID 158309296 (CID 158309296) is not available.
What is the SMILES notation for CID 158309296?
The canonical SMILES for CID 158309296 is CN(CC1CCNCC1)c1cc(Nc2ncc(C#N)s2)ncn1.CNCC1CCN(B(C)O)CC1.ClCCl.Nc1cc(Cl)ncn1.[B]C(=O)N1CCC(CN(C)c2cc(N)ncn2)CC1.[B]C(=O)N1CCC(CN(C)c2cc(Nc3ncc(C#N)s3)ncn2)CC1.
What is the InChIKey of CID 158309296?
The InChIKey is PZJZKRWLVDUJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BN7OS.C15H19N7S.C12H18BN5O.C8H19BN2O.C4H4ClN3.CH2Cl2/c1-23(9-11-2-4-24(5-3-11)15(17)25)14-6-13(20-10-21-14)22-16-19-8-12(7-18)26-16;1-22(9-11-2-4-17-5-3-11)14-6-13(19-10-20-14)21-15-18-8-12(7-16)23-15;1-17(11-6-10(14)15-8-16-11)7-9-2-4-18(5-3-9)12(13)19;1-9(12)11-5-3-8(4-6-11)7-10-2;5-3-1-4(6)8-2-7-3;2-1-3/h6,8,10-11H,2-5,9H2,1H3,(H,19,20,21,22);6,8,10-11,17H,2-5,9H2,1H3,(H,18,19,20,21);6,8-9H,2-5,7H2,1H3,(H2,14,15,16);8,10,12H,3-7H2,1-2H3;1-2H,(H2,6,7,8);1H2.
What are the key properties of CID 158309296?
CID 158309296 has a molecular weight of 1340.35 g/mol, XLogP of 6.63, 16 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158309296 is sourced from PubChem (CID 158309296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).