CID 158257365

C78H66B8BrF2N11O14 — CID 158257365

IUPAC—
SMILESC.C=C=C=C=C=C=C=C.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Br)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)NC1=O)C2.[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C25H21FN4O5.C24H19FN4O5.C20H18BrN3O4.C8H4.CH4.B8/c1-29-23(32)25(28-24(29)33,14-30-13-15-3-7-19(34-2)11-20(15)22(30)31)16-4-8-18(9-5-16)35-21-10-6-17(26)12-27-21;1-33-18-6-2-14-12-29(21(30)19(14)10-18)13-24(22(31)27-23(32)28-24)15-3-7-17(8-4-15)34-20-9-5-16(25)11-26-20;1-23-18(26)20(22-19(23)27,13-4-6-14(21)7-5-13)11-24-10-12-3-8-15(28-2)9-16(12)17(24)25;1-3-5-7-8-6-4-2;;1-6(2)8(5)7(3)4/h3-12H,13-14H2,1-2H3,(H,28,33);2-11H,12-13H2,1H3,(H2,27,28,31,32);3-9H,10-11H2,1-2H3,(H,22,27);1-2H2;1H4;/t25-;24-;20-;;;/m000.../s1
InChIKeyRDUYKGZZUZHVGA-UGGZZTSKSA-N
MW1585.84 g/mol
LogP7.58
Rot. Bonds18

About CID 158257365

CID 158257365 (PubChem CID 158257365) has the molecular formula C78H66B8BrF2N11O14 and a molecular weight of 1585.84 g/mol.

Molecular Properties

Compound NameCID 158257365
PubChem CID158257365
Molecular FormulaC78H66B8BrF2N11O14
Molecular Weight1585.84 g/mol
Exact Mass1585.47
IUPAC Name—
SMILESC.C=C=C=C=C=C=C=C.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Br)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)NC1=O)C2.[B]B([B])B([B])B([B])[B]
InChIInChI=1S/C25H21FN4O5.C24H19FN4O5.C20H18BrN3O4.C8H4.CH4.B8/c1-29-23(32)25(28-24(29)33,14-30-13-15-3-7-19(34-2)11-20(15)22(30)31)16-4-8-18(9-5-16)35-21-10-6-17(26)12-27-21;1-33-18-6-2-14-12-29(21(30)19(14)10-18)13-24(22(31)27-23(32)28-24)15-3-7-17(8-4-15)34-20-9-5-16(25)11-26-20;1-23-18(26)20(22-19(23)27,13-4-6-14(21)7-5-13)11-24-10-12-3-8-15(28-2)9-16(12)17(24)25;1-3-5-7-8-6-4-2;;1-6(2)8(5)7(3)4/h3-12H,13-14H2,1-2H3,(H,28,33);2-11H,12-13H2,1H3,(H2,27,28,31,32);3-9H,10-11H2,1-2H3,(H,22,27);1-2H2;1H4;/t25-;24-;20-;;;/m000.../s1
InChIKeyRDUYKGZZUZHVGA-UGGZZTSKSA-N
XLogP7.58
TPSA289.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.84
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158257365?
The IUPAC name of CID 158257365 (CID 158257365) is not available.
What is the SMILES notation for CID 158257365?
The canonical SMILES for CID 158257365 is C.C=C=C=C=C=C=C=C.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Br)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)N(C)C1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccc(F)cn4)cc3)NC(=O)NC1=O)C2.[B]B([B])B([B])B([B])[B].
What is the InChIKey of CID 158257365?
The InChIKey is RDUYKGZZUZHVGA-UGGZZTSKSA-N. The full InChI is InChI=1S/C25H21FN4O5.C24H19FN4O5.C20H18BrN3O4.C8H4.CH4.B8/c1-29-23(32)25(28-24(29)33,14-30-13-15-3-7-19(34-2)11-20(15)22(30)31)16-4-8-18(9-5-16)35-21-10-6-17(26)12-27-21;1-33-18-6-2-14-12-29(21(30)19(14)10-18)13-24(22(31)27-23(32)28-24)15-3-7-17(8-4-15)34-20-9-5-16(25)11-26-20;1-23-18(26)20(22-19(23)27,13-4-6-14(21)7-5-13)11-24-10-12-3-8-15(28-2)9-16(12)17(24)25;1-3-5-7-8-6-4-2;;1-6(2)8(5)7(3)4/h3-12H,13-14H2,1-2H3,(H,28,33);2-11H,12-13H2,1H3,(H2,27,28,31,32);3-9H,10-11H2,1-2H3,(H,22,27);1-2H2;1H4;/t25-;24-;20-;;;/m000.../s1.
What are the key properties of CID 158257365?
CID 158257365 has a molecular weight of 1585.84 g/mol, XLogP of 7.58, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158257365 is sourced from PubChem (CID 158257365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).