CID 161389376

C103H136B3Br6ClN12O20S22 — CID 161389376

About CID 161389376

CID 161389376 (PubChem CID 161389376) has the molecular formula C103H136B3Br6ClN12O20S22 and a molecular weight of 3115.07 g/mol.

Molecular Properties

• Compound Name: CID 161389376
• PubChem CID: 161389376
• Molecular Formula: C103H136B3Br6ClN12O20S22
• Molecular Weight: 3115.07 g/mol
• Exact Mass: 3105.89
• IUPAC Name: —
• SMILES: Brc1ccc2[nH]ccc2c1.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.CCCCCC(=O)CBr.CCCCCC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCCCCC(=O)Cn1cc(C(N)=O)c2cc(Br)ccc21.CN.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/C22H31BN2O4.C16H19BrN2O2.C14H15BrN2O3.C13H14BrNO2.C12H24B2O4.C9H7BrN2O.C8H6BrN.C7H13BrO.CClNO3S.CH5N.S6.S5.S4.S3.S2.H2S/c1-6-7-8-9-16(26)13-25-14-18(20(24)27)17-12-15(10-11-19(17)25)23-28-21(2,3)22(4,5)29-23;1-2-3-4-5-12(20)9-19-10-14(16(18)21)13-8-11(17)6-7-15(13)19;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;1-2-3-4-5-7(9)6-8;2-7(5,6)3-1-4;1-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h10-12,14H,6-9,13H2,1-5H3,(H2,24,27);6-8,10H,2-5,9H2,1H3,(H2,18,21);4-7H,1-3H3,(H2,16,18);4-8H,1-3H3;1-8H3;1-4,12H,(H2,11,13);1-5,10H;2-6H2,1H3;;2H2,1H3;;;;;;1H2
• InChIKey: VSTWWULMCCUXLZ-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 472.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3115.07
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 161389376?

The IUPAC name of CID 161389376 (CID 161389376) is not available.

What is the SMILES notation for CID 161389376?

The canonical SMILES for CID 161389376 is Brc1ccc2[nH]ccc2c1.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.CCCCCC(=O)CBr.CCCCCC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCCCCC(=O)Cn1cc(C(N)=O)c2cc(Br)ccc21.CN.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 161389376?

The InChIKey is VSTWWULMCCUXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BN2O4.C16H19BrN2O2.C14H15BrN2O3.C13H14BrNO2.C12H24B2O4.C9H7BrN2O.C8H6BrN.C7H13BrO.CClNO3S.CH5N.S6.S5.S4.S3.S2.H2S/c1-6-7-8-9-16(26)13-25-14-18(20(24)27)17-12-15(10-11-19(17)25)23-28-21(2,3)22(4,5)29-23;1-2-3-4-5-12(20)9-19-10-14(16(18)21)13-8-11(17)6-7-15(13)19;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;1-2-3-4-5-7(9)6-8;2-7(5,6)3-1-4;1-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h10-12,14H,6-9,13H2,1-5H3,(H2,24,27);6-8,10H,2-5,9H2,1H3,(H2,18,21);4-7H,1-3H3,(H2,16,18);4-8H,1-3H3;1-8H3;1-4,12H,(H2,11,13);1-5,10H;2-6H2,1H3;;2H2,1H3;;;;;;1H2.

What are the key properties of CID 161389376?

CID 161389376 has a molecular weight of 3115.07 g/mol, XLogP of 23.50, 24 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161389376 is sourced from PubChem (CID 161389376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).