CID 159803072

C101H128B3Br6ClN12O23S22 — CID 159803072

About CID 159803072

CID 159803072 (PubChem CID 159803072) has the molecular formula C101H128B3Br6ClN12O23S22 and a molecular weight of 3130.98 g/mol.

Molecular Properties

• Compound Name: CID 159803072
• PubChem CID: 159803072
• Molecular Formula: C101H128B3Br6ClN12O23S22
• Molecular Weight: 3130.98 g/mol
• Exact Mass: 3121.81
• IUPAC Name: —
• SMILES: Brc1ccc2[nH]ccc2c1.CC#N.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1cc(C(N)=O)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1ccc2cc(Br)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.NC(=O)c1c[nH]c2ccc(Br)cc12.O=C=NS(=O)(=O)Cl.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
• InChI: InChI=1S/C21H29BN2O5.C15H17BrN2O3.C14H15BrN2O3.C13H14BrNO2.C12H24B2O4.C9H7BrN2O.C8H6BrN.C6H11BrO2.C2H3N.CClNO3S.S6.S5.S4.S3.S2.H2S/c1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;1-15(2,3)21-13(19)8-18-7-11(14(17)20)10-6-9(16)4-5-12(10)18;1-14(2,3)20-13(19)17-7-10(12(16)18)9-6-8(15)4-5-11(9)17;1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-5-1-2-8-6(3-5)7(4-12-8)9(11)13;9-7-1-2-8-6(5-7)3-4-10-8;1-6(2,3)9-5(8)4-7;1-2-3;2-7(5,6)3-1-4;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h8-11H,12H2,1-7H3,(H2,23,26);4-7H,8H2,1-3H3,(H2,17,20);4-7H,1-3H3,(H2,16,18);4-8H,1-3H3;1-8H3;1-4,12H,(H2,11,13);1-5,10H;4H2,1-3H3;1H3;;;;;;;1H2
• InChIKey: NKAUYLXIGUQSSL-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 497.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 12
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3130.98
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159803072?

The IUPAC name of CID 159803072 (CID 159803072) is not available.

What is the SMILES notation for CID 159803072?

The canonical SMILES for CID 159803072 is Brc1ccc2[nH]ccc2c1.CC#N.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1cc(C(N)=O)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1ccc2cc(Br)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.NC(=O)c1c[nH]c2ccc(Br)cc12.O=C=NS(=O)(=O)Cl.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.

What is the InChIKey of CID 159803072?

The InChIKey is NKAUYLXIGUQSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN2O5.C15H17BrN2O3.C14H15BrN2O3.C13H14BrNO2.C12H24B2O4.C9H7BrN2O.C8H6BrN.C6H11BrO2.C2H3N.CClNO3S.S6.S5.S4.S3.S2.H2S/c1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;1-15(2,3)21-13(19)8-18-7-11(14(17)20)10-6-9(16)4-5-12(10)18;1-14(2,3)20-13(19)17-7-10(12(16)18)9-6-8(15)4-5-11(9)17;1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-5-1-2-8-6(3-5)7(4-12-8)9(11)13;9-7-1-2-8-6(5-7)3-4-10-8;1-6(2,3)9-5(8)4-7;1-2-3;2-7(5,6)3-1-4;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h8-11H,12H2,1-7H3,(H2,23,26);4-7H,8H2,1-3H3,(H2,17,20);4-7H,1-3H3,(H2,16,18);4-8H,1-3H3;1-8H3;1-4,12H,(H2,11,13);1-5,10H;4H2,1-3H3;1H3;;;;;;;1H2.

What are the key properties of CID 159803072?

CID 159803072 has a molecular weight of 3130.98 g/mol, XLogP of 22.03, 12 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159803072 is sourced from PubChem (CID 159803072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).