CID 157299043

C106H107BBr3ClF2N30O15S15 — CID 157299043

IUPAC—
SMILESBrc1cnc(-n2cccn2)nc1.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(-n4cccn4)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(-n4cccn4)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(-n4cccn4)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C28H23BrFN9O3.C22H22N6O3.C21H29BN2O5.C18H14N6O3.C10H11BrFN3O.C7H5BrN4.ClH.S5.S4.S3.S2.H2S/c1-16(40)26-20-10-17(18-12-31-28(32-13-18)38-9-3-8-33-38)6-7-21(20)39(36-26)15-25(41)37-14-19(30)11-22(37)27(42)35-24-5-2-4-23(29)34-24;1-14(29)20-17-10-15(16-11-23-21(24-12-16)27-9-5-8-25-27)6-7-18(17)28(26-20)13-19(30)31-22(2,3)4;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-11(25)17-14-7-12(3-4-15(14)24(22-17)10-16(26)27)13-8-19-18(20-9-13)23-6-2-5-21-23;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;8-6-4-9-7(10-5-6)12-3-1-2-11-12;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-10,12-13,19,22H,11,14-15H2,1H3,(H,34,35,42);5-12H,13H2,1-4H3;9-11H,12H2,1-8H3;2-9H,10H2,1H3,(H,26,27);1-3,6-7,13H,4-5H2,(H,14,15,16);1-5H;1H;;;;;1H2/t19-,22+;;;;6-,7+;;;;;;;/m1...1......./s1
InChIKeyDJVVOOBJIFNSFY-CUXLJNOVSA-N
MW2846.19 g/mol
LogP15.09
Rot. Bonds24

About CID 157299043

CID 157299043 (PubChem CID 157299043) has the molecular formula C106H107BBr3ClF2N30O15S15 and a molecular weight of 2846.19 g/mol.

Molecular Properties

Compound NameCID 157299043
PubChem CID157299043
Molecular FormulaC106H107BBr3ClF2N30O15S15
Molecular Weight2846.19 g/mol
Exact Mass2840.16
IUPAC Name—
SMILESBrc1cnc(-n2cccn2)nc1.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(-n4cccn4)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(-n4cccn4)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(-n4cccn4)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C28H23BrFN9O3.C22H22N6O3.C21H29BN2O5.C18H14N6O3.C10H11BrFN3O.C7H5BrN4.ClH.S5.S4.S3.S2.H2S/c1-16(40)26-20-10-17(18-12-31-28(32-13-18)38-9-3-8-33-38)6-7-21(20)39(36-26)15-25(41)37-14-19(30)11-22(37)27(42)35-24-5-2-4-23(29)34-24;1-14(29)20-17-10-15(16-11-23-21(24-12-16)27-9-5-8-25-27)6-7-18(17)28(26-20)13-19(30)31-22(2,3)4;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-11(25)17-14-7-12(3-4-15(14)24(22-17)10-16(26)27)13-8-19-18(20-9-13)23-6-2-5-21-23;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;8-6-4-9-7(10-5-6)12-3-1-2-11-12;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-10,12-13,19,22H,11,14-15H2,1H3,(H,34,35,42);5-12H,13H2,1-4H3;9-11H,12H2,1-8H3;2-9H,10H2,1H3,(H,26,27);1-3,6-7,13H,4-5H2,(H,14,15,16);1-5H;1H;;;;;1H2/t19-,22+;;;;6-,7+;;;;;;;/m1...1......./s1
InChIKeyDJVVOOBJIFNSFY-CUXLJNOVSA-N
XLogP15.09
TPSA538.64 Ų
H-Bond Donors4
H-Bond Acceptors49
Rotatable Bonds24
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002846.19
LogP ≤ 515.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157299043?
The IUPAC name of CID 157299043 (CID 157299043) is not available.
What is the SMILES notation for CID 157299043?
The canonical SMILES for CID 157299043 is Brc1cnc(-n2cccn2)nc1.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(-n4cccn4)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(-n4cccn4)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cnc(-n4cccn4)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 157299043?
The InChIKey is DJVVOOBJIFNSFY-CUXLJNOVSA-N. The full InChI is InChI=1S/C28H23BrFN9O3.C22H22N6O3.C21H29BN2O5.C18H14N6O3.C10H11BrFN3O.C7H5BrN4.ClH.S5.S4.S3.S2.H2S/c1-16(40)26-20-10-17(18-12-31-28(32-13-18)38-9-3-8-33-38)6-7-21(20)39(36-26)15-25(41)37-14-19(30)11-22(37)27(42)35-24-5-2-4-23(29)34-24;1-14(29)20-17-10-15(16-11-23-21(24-12-16)27-9-5-8-25-27)6-7-18(17)28(26-20)13-19(30)31-22(2,3)4;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-11(25)17-14-7-12(3-4-15(14)24(22-17)10-16(26)27)13-8-19-18(20-9-13)23-6-2-5-21-23;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;8-6-4-9-7(10-5-6)12-3-1-2-11-12;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-10,12-13,19,22H,11,14-15H2,1H3,(H,34,35,42);5-12H,13H2,1-4H3;9-11H,12H2,1-8H3;2-9H,10H2,1H3,(H,26,27);1-3,6-7,13H,4-5H2,(H,14,15,16);1-5H;1H;;;;;1H2/t19-,22+;;;;6-,7+;;;;;;;/m1...1......./s1.
What are the key properties of CID 157299043?
CID 157299043 has a molecular weight of 2846.19 g/mol, XLogP of 15.09, 24 rotatable bonds, 4 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157299043 is sourced from PubChem (CID 157299043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).