CID 158305567

C130H178BBr4ClN26O13S — CID 158305567

About CID 158305567

CID 158305567 (PubChem CID 158305567) has the molecular formula C130H178BBr4ClN26O13S and a molecular weight of 2710.97 g/mol.

Molecular Properties

• Compound Name: CID 158305567
• PubChem CID: 158305567
• Molecular Formula: C130H178BBr4ClN26O13S
• Molecular Weight: 2710.97 g/mol
• Exact Mass: 2705.03
• IUPAC Name: —
• SMILES: BrBr.CC(=O)O.CC(C)(O)C(C)(C)O.CCC(=O)CBr.CCO.CCc1cn2cc(C)nc(C)c2n1.CCc1cn2cc(C)nc(C)c2n1.CCc1nc2c(C)nc(C)cn2c1-c1ccc(CCN)cc1.CCc1nc2c(C)nc(C)cn2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.CCc1nc2c(C)nc(C)cn2c1-c1ccc(CCNC(=O)OC(C)(C)C)cc1.CCc1nc2c(C)nc(C)cn2c1Br.Cc1cnc(N)c(C)n1.Cl.[B]c1ccc(CCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H29N5O3S.C23H30N4O2.C18H22N4.C13H18BNO2.C10H12BrN3.2C10H13N3.C6H9N3.C6H14O2.C4H7BrO.C2H4O2.C2H6O.Br2.ClH/c1-5-23-24(31-16-18(3)28-19(4)25(31)29-23)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22;1-7-19-20(27-14-15(2)25-16(3)21(27)26-19)18-10-8-17(9-11-18)12-13-24-22(28)29-23(4,5)6;1-4-16-17(15-7-5-14(6-8-15)9-10-19)22-11-12(2)20-13(3)18(22)21-16;1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;1-4-8-9(11)14-5-6(2)12-7(3)10(14)13-8;2*1-4-9-6-13-5-7(2)11-8(3)10(13)12-9;1-4-3-8-6(7)5(2)9-4;1-5(2,7)6(3,4)8;1-2-4(6)3-5;1-2(3)4;1-2-3;1-2;/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32);8-11,14H,7,12-13H2,1-6H3,(H,24,28);5-8,11H,4,9-10,19H2,1-3H3;4-7H,8-9H2,1-3H3,(H,15,16);5H,4H2,1-3H3;2*5-6H,4H2,1-3H3;3H,1-2H3,(H2,7,8);7-8H,1-4H3;2-3H2,1H3;1H3,(H,3,4);3H,2H2,1H3;;1H
• InChIKey: JYWJHLQNUPFIOI-UHFFFAOYSA-N
• XLogP: 24.64
• TPSA: 525.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2710.97
LogP ≤ 5	24.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158305567?

The IUPAC name of CID 158305567 (CID 158305567) is not available.

What is the SMILES notation for CID 158305567?

The canonical SMILES for CID 158305567 is BrBr.CC(=O)O.CC(C)(O)C(C)(C)O.CCC(=O)CBr.CCO.CCc1cn2cc(C)nc(C)c2n1.CCc1cn2cc(C)nc(C)c2n1.CCc1nc2c(C)nc(C)cn2c1-c1ccc(CCN)cc1.CCc1nc2c(C)nc(C)cn2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.CCc1nc2c(C)nc(C)cn2c1-c1ccc(CCNC(=O)OC(C)(C)C)cc1.CCc1nc2c(C)nc(C)cn2c1Br.Cc1cnc(N)c(C)n1.Cl.[B]c1ccc(CCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of CID 158305567?

The InChIKey is JYWJHLQNUPFIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S.C23H30N4O2.C18H22N4.C13H18BNO2.C10H12BrN3.2C10H13N3.C6H9N3.C6H14O2.C4H7BrO.C2H4O2.C2H6O.Br2.ClH/c1-5-23-24(31-16-18(3)28-19(4)25(31)29-23)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22;1-7-19-20(27-14-15(2)25-16(3)21(27)26-19)18-10-8-17(9-11-18)12-13-24-22(28)29-23(4,5)6;1-4-16-17(15-7-5-14(6-8-15)9-10-19)22-11-12(2)20-13(3)18(22)21-16;1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;1-4-8-9(11)14-5-6(2)12-7(3)10(14)13-8;2*1-4-9-6-13-5-7(2)11-8(3)10(13)12-9;1-4-3-8-6(7)5(2)9-4;1-5(2,7)6(3,4)8;1-2-4(6)3-5;1-2(3)4;1-2-3;1-2;/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32);8-11,14H,7,12-13H2,1-6H3,(H,24,28);5-8,11H,4,9-10,19H2,1-3H3;4-7H,8-9H2,1-3H3,(H,15,16);5H,4H2,1-3H3;2*5-6H,4H2,1-3H3;3H,1-2H3,(H2,7,8);7-8H,1-4H3;2-3H2,1H3;1H3,(H,3,4);3H,2H2,1H3;;1H.

What are the key properties of CID 158305567?

CID 158305567 has a molecular weight of 2710.97 g/mol, XLogP of 24.64, 25 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158305567 is sourced from PubChem (CID 158305567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).