CID 159629483

C115H146B9Br3ClN25O12P4 — CID 159629483

IUPAC—
SMILESCCN(Cc1cncc(Br)c1C)B(C)O.CCNCc1cncc(Br)c1C.CCl.CNC(=O)c1cccc(N)c1N.Cc1c(Br)cncc1CO.[B]P(C)n1nc(-c2nc3c(C(=O)NC)cccc3[nH]2)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.[B]P(C)n1nc(C=O)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.[B]P(C)n1nc(C=O)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.[B]P(C)n1nc(C=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C27H30B2N7O2P.2C19H23B2N4O2P.C15H19B2N2O3P.C10H16BBrN2O.C9H13BrN2.C8H11N3O.C7H8BrNO.CH3Cl/c1-6-35(29(3)38)15-18-13-31-14-21(16(18)2)17-10-11-23-20(12-17)25(34-36(23)39(5)28)26-32-22-9-7-8-19(24(22)33-26)27(37)30-4;2*1-5-24(21(3)27)11-15-9-22-10-17(13(15)2)14-6-7-19-16(8-14)18(12-26)23-25(19)28(4)20;1-14(2)15(3,4)22-17(21-14)10-6-7-13-11(8-10)12(9-20)18-19(13)23(5)16;1-4-14(11(3)15)7-9-5-13-6-10(12)8(9)2;1-3-11-4-8-5-12-6-9(10)7(8)2;1-11-8(12)5-3-2-4-6(9)7(5)10;1-5-6(4-10)2-9-3-7(5)8;1-2/h7-14,38H,6,15H2,1-5H3,(H,30,37)(H,32,33);2*6-10,12,27H,5,11H2,1-4H3;6-9H,1-5H3;5-6,15H,4,7H2,1-3H3;5-6,11H,3-4H2,1-2H3;2-4H,9-10H2,1H3,(H,11,12);2-3,10H,4H2,1H3;1H3
InChIKeyQXRAFXQEHYBZJH-UHFFFAOYSA-N
MW2566.96 g/mol
LogP19.58
Rot. Bonds34

About CID 159629483

CID 159629483 (PubChem CID 159629483) has the molecular formula C115H146B9Br3ClN25O12P4 and a molecular weight of 2566.96 g/mol.

Molecular Properties

Compound NameCID 159629483
PubChem CID159629483
Molecular FormulaC115H146B9Br3ClN25O12P4
Molecular Weight2566.96 g/mol
Exact Mass2563.86
IUPAC Name—
SMILESCCN(Cc1cncc(Br)c1C)B(C)O.CCNCc1cncc(Br)c1C.CCl.CNC(=O)c1cccc(N)c1N.Cc1c(Br)cncc1CO.[B]P(C)n1nc(-c2nc3c(C(=O)NC)cccc3[nH]2)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.[B]P(C)n1nc(C=O)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.[B]P(C)n1nc(C=O)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.[B]P(C)n1nc(C=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C27H30B2N7O2P.2C19H23B2N4O2P.C15H19B2N2O3P.C10H16BBrN2O.C9H13BrN2.C8H11N3O.C7H8BrNO.CH3Cl/c1-6-35(29(3)38)15-18-13-31-14-21(16(18)2)17-10-11-23-20(12-17)25(34-36(23)39(5)28)26-32-22-9-7-8-19(24(22)33-26)27(37)30-4;2*1-5-24(21(3)27)11-15-9-22-10-17(13(15)2)14-6-7-19-16(8-14)18(12-26)23-25(19)28(4)20;1-14(2)15(3,4)22-17(21-14)10-6-7-13-11(8-10)12(9-20)18-19(13)23(5)16;1-4-14(11(3)15)7-9-5-13-6-10(12)8(9)2;1-3-11-4-8-5-12-6-9(10)7(8)2;1-11-8(12)5-3-2-4-6(9)7(5)10;1-5-6(4-10)2-9-3-7(5)8;1-2/h7-14,38H,6,15H2,1-5H3,(H,30,37)(H,32,33);2*6-10,12,27H,5,11H2,1-4H3;6-9H,1-5H3;5-6,15H,4,7H2,1-3H3;5-6,11H,3-4H2,1-2H3;2-4H,9-10H2,1H3,(H,11,12);2-3,10H,4H2,1H3;1H3
InChIKeyQXRAFXQEHYBZJH-UHFFFAOYSA-N
XLogP19.58
TPSA483.35 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002566.96
LogP ≤ 519.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159629483?
The IUPAC name of CID 159629483 (CID 159629483) is not available.
What is the SMILES notation for CID 159629483?
The canonical SMILES for CID 159629483 is CCN(Cc1cncc(Br)c1C)B(C)O.CCNCc1cncc(Br)c1C.CCl.CNC(=O)c1cccc(N)c1N.Cc1c(Br)cncc1CO.[B]P(C)n1nc(-c2nc3c(C(=O)NC)cccc3[nH]2)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.[B]P(C)n1nc(C=O)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.[B]P(C)n1nc(C=O)c2cc(-c3cncc(CN(CC)B(C)O)c3C)ccc21.[B]P(C)n1nc(C=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of CID 159629483?
The InChIKey is QXRAFXQEHYBZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30B2N7O2P.2C19H23B2N4O2P.C15H19B2N2O3P.C10H16BBrN2O.C9H13BrN2.C8H11N3O.C7H8BrNO.CH3Cl/c1-6-35(29(3)38)15-18-13-31-14-21(16(18)2)17-10-11-23-20(12-17)25(34-36(23)39(5)28)26-32-22-9-7-8-19(24(22)33-26)27(37)30-4;2*1-5-24(21(3)27)11-15-9-22-10-17(13(15)2)14-6-7-19-16(8-14)18(12-26)23-25(19)28(4)20;1-14(2)15(3,4)22-17(21-14)10-6-7-13-11(8-10)12(9-20)18-19(13)23(5)16;1-4-14(11(3)15)7-9-5-13-6-10(12)8(9)2;1-3-11-4-8-5-12-6-9(10)7(8)2;1-11-8(12)5-3-2-4-6(9)7(5)10;1-5-6(4-10)2-9-3-7(5)8;1-2/h7-14,38H,6,15H2,1-5H3,(H,30,37)(H,32,33);2*6-10,12,27H,5,11H2,1-4H3;6-9H,1-5H3;5-6,15H,4,7H2,1-3H3;5-6,11H,3-4H2,1-2H3;2-4H,9-10H2,1H3,(H,11,12);2-3,10H,4H2,1H3;1H3.
What are the key properties of CID 159629483?
CID 159629483 has a molecular weight of 2566.96 g/mol, XLogP of 19.58, 34 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159629483 is sourced from PubChem (CID 159629483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).