CID 158782489

C138H126B3Br3F11N23O12S — CID 158782489

IUPAC—
SMILESC.CC1(C)OB(c2ccc3ncnc(N)c3c2)OC1(C)C.CC1(C)OB(c2cccc(CNc3ncccc3C(=O)NCc3ccc(F)c(F)c3)c2)OC1(C)C.Nc1ncnc2ccc(-c3cccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)c3)cc12.O=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1cccc(Br)c1.O=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1cccc(C2=CCc3ncncc32)c1.O=CC(F)(F)F.O=Cc1cccc(Br)c1.O=S(=O)(c1ccccc1)n1cc(Br)c2cncnc21.[2H]C[B]
InChIInChI=1S/C28H22F2N6O.C27H21F2N5O.C26H28BF2N3O3.C20H16BrF2N3O.C14H18BN3O2.C12H8BrN3O2S.C7H5BrO.C2HF3O.CH3B.CH4/c29-23-8-6-18(12-24(23)30)15-34-28(37)21-5-2-10-32-27(21)33-14-17-3-1-4-19(11-17)20-7-9-25-22(13-20)26(31)36-16-35-25;28-23-8-6-18(12-24(23)29)14-33-27(35)21-5-2-10-31-26(21)32-13-17-3-1-4-19(11-17)20-7-9-25-22(20)15-30-16-34-25;1-25(2)26(3,4)35-27(34-25)19-8-5-7-17(13-19)15-31-23-20(9-6-12-30-23)24(33)32-16-18-10-11-21(28)22(29)14-18;21-15-4-1-3-13(9-15)11-25-19-16(5-2-8-24-19)20(27)26-12-14-6-7-17(22)18(23)10-14;1-13(2)14(3,4)20-15(19-13)9-5-6-11-10(7-9)12(16)18-8-17-11;13-11-7-16(12-10(11)6-14-8-15-12)19(17,18)9-4-2-1-3-5-9;8-7-3-1-2-6(4-7)5-9;3-2(4,5)1-6;1-2;/h1-13,16H,14-15H2,(H,32,33)(H,34,37)(H2,31,35,36);1-8,10-12,15-16H,9,13-14H2,(H,31,32)(H,33,35);5-14H,15-16H2,1-4H3,(H,30,31)(H,32,33);1-10H,11-12H2,(H,24,25)(H,26,27);5-8H,1-4H3,(H2,16,17,18);1-8H;1-5H;1H;1H3;1H4/i;;;;;;;;1D;
InChIKeyKSCQPFCHDMMCFT-DBKPQDGCSA-N
MW2812.87 g/mol
LogP26.43
Rot. Bonds31

About CID 158782489

CID 158782489 (PubChem CID 158782489) has the molecular formula C138H126B3Br3F11N23O12S and a molecular weight of 2812.87 g/mol.

Molecular Properties

Compound NameCID 158782489
PubChem CID158782489
Molecular FormulaC138H126B3Br3F11N23O12S
Molecular Weight2812.87 g/mol
Exact Mass2808.74
IUPAC Name—
SMILESC.CC1(C)OB(c2ccc3ncnc(N)c3c2)OC1(C)C.CC1(C)OB(c2cccc(CNc3ncccc3C(=O)NCc3ccc(F)c(F)c3)c2)OC1(C)C.Nc1ncnc2ccc(-c3cccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)c3)cc12.O=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1cccc(Br)c1.O=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1cccc(C2=CCc3ncncc32)c1.O=CC(F)(F)F.O=Cc1cccc(Br)c1.O=S(=O)(c1ccccc1)n1cc(Br)c2cncnc21.[2H]C[B]
InChIInChI=1S/C28H22F2N6O.C27H21F2N5O.C26H28BF2N3O3.C20H16BrF2N3O.C14H18BN3O2.C12H8BrN3O2S.C7H5BrO.C2HF3O.CH3B.CH4/c29-23-8-6-18(12-24(23)30)15-34-28(37)21-5-2-10-32-27(21)33-14-17-3-1-4-19(11-17)20-7-9-25-22(13-20)26(31)36-16-35-25;28-23-8-6-18(12-24(23)29)14-33-27(35)21-5-2-10-31-26(21)32-13-17-3-1-4-19(11-17)20-7-9-25-22(20)15-30-16-34-25;1-25(2)26(3,4)35-27(34-25)19-8-5-7-17(13-19)15-31-23-20(9-6-12-30-23)24(33)32-16-18-10-11-21(28)22(29)14-18;21-15-4-1-3-13(9-15)11-25-19-16(5-2-8-24-19)20(27)26-12-14-6-7-17(22)18(23)10-14;1-13(2)14(3,4)20-15(19-13)9-5-6-11-10(7-9)12(16)18-8-17-11;13-11-7-16(12-10(11)6-14-8-15-12)19(17,18)9-4-2-1-3-5-9;8-7-3-1-2-6(4-7)5-9;3-2(4,5)1-6;1-2;/h1-13,16H,14-15H2,(H,32,33)(H,34,37)(H2,31,35,36);1-8,10-12,15-16H,9,13-14H2,(H,31,32)(H,33,35);5-14H,15-16H2,1-4H3,(H,30,31)(H,32,33);1-10H,11-12H2,(H,24,25)(H,26,27);5-8H,1-4H3,(H2,16,17,18);1-8H;1-5H;1H;1H3;1H4/i;;;;;;;;1D;
InChIKeyKSCQPFCHDMMCFT-DBKPQDGCSA-N
XLogP26.43
TPSA481.37 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002812.87
LogP ≤ 526.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158782489?
The IUPAC name of CID 158782489 (CID 158782489) is not available.
What is the SMILES notation for CID 158782489?
The canonical SMILES for CID 158782489 is C.CC1(C)OB(c2ccc3ncnc(N)c3c2)OC1(C)C.CC1(C)OB(c2cccc(CNc3ncccc3C(=O)NCc3ccc(F)c(F)c3)c2)OC1(C)C.Nc1ncnc2ccc(-c3cccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)c3)cc12.O=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1cccc(Br)c1.O=C(NCc1ccc(F)c(F)c1)c1cccnc1NCc1cccc(C2=CCc3ncncc32)c1.O=CC(F)(F)F.O=Cc1cccc(Br)c1.O=S(=O)(c1ccccc1)n1cc(Br)c2cncnc21.[2H]C[B].
What is the InChIKey of CID 158782489?
The InChIKey is KSCQPFCHDMMCFT-DBKPQDGCSA-N. The full InChI is InChI=1S/C28H22F2N6O.C27H21F2N5O.C26H28BF2N3O3.C20H16BrF2N3O.C14H18BN3O2.C12H8BrN3O2S.C7H5BrO.C2HF3O.CH3B.CH4/c29-23-8-6-18(12-24(23)30)15-34-28(37)21-5-2-10-32-27(21)33-14-17-3-1-4-19(11-17)20-7-9-25-22(13-20)26(31)36-16-35-25;28-23-8-6-18(12-24(23)29)14-33-27(35)21-5-2-10-31-26(21)32-13-17-3-1-4-19(11-17)20-7-9-25-22(20)15-30-16-34-25;1-25(2)26(3,4)35-27(34-25)19-8-5-7-17(13-19)15-31-23-20(9-6-12-30-23)24(33)32-16-18-10-11-21(28)22(29)14-18;21-15-4-1-3-13(9-15)11-25-19-16(5-2-8-24-19)20(27)26-12-14-6-7-17(22)18(23)10-14;1-13(2)14(3,4)20-15(19-13)9-5-6-11-10(7-9)12(16)18-8-17-11;13-11-7-16(12-10(11)6-14-8-15-12)19(17,18)9-4-2-1-3-5-9;8-7-3-1-2-6(4-7)5-9;3-2(4,5)1-6;1-2;/h1-13,16H,14-15H2,(H,32,33)(H,34,37)(H2,31,35,36);1-8,10-12,15-16H,9,13-14H2,(H,31,32)(H,33,35);5-14H,15-16H2,1-4H3,(H,30,31)(H,32,33);1-10H,11-12H2,(H,24,25)(H,26,27);5-8H,1-4H3,(H2,16,17,18);1-8H;1-5H;1H;1H3;1H4/i;;;;;;;;1D;.
What are the key properties of CID 158782489?
CID 158782489 has a molecular weight of 2812.87 g/mol, XLogP of 26.43, 31 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158782489 is sourced from PubChem (CID 158782489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).