CID 158100280

C100H80BCl10N2O24P4S2 — CID 158100280

About CID 158100280

CID 158100280 (PubChem CID 158100280) has the molecular formula C100H80BCl10N2O24P4S2 and a molecular weight of 2248.11 g/mol.

Molecular Properties

• Compound Name: CID 158100280
• PubChem CID: 158100280
• Molecular Formula: C100H80BCl10N2O24P4S2
• Molecular Weight: 2248.11 g/mol
• Exact Mass: 2242.05
• IUPAC Name: —
• SMILES: C.C#Cc1cc(Cl)c(C(=O)OC)c(Cl)c1.COC(=O)c1c(Cl)cc(C#CP(=O)(OC)c2ccccc2)cc1Cl.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C#CP(=O)(O)c3ccccc3)cc2Cl)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C#CP(=O)(O)c3ccccc3)cc2Cl)C(=O)OCc2ccccc2)c1.O=C(O)c1c(Cl)cc(C#CP(=O)(O)c2ccccc2)cc1Cl.[B].[H][2H]
• InChI: InChI=1S/C32H26Cl2NO7PS.C25H20Cl2NO7PS.C17H13Cl2O4P.C15H9Cl2O4P.C10H6Cl2O2.CH4.B.H2/c1-44(40,41)26-14-8-11-23(17-26)20-29(32(37)42-21-22-9-4-2-5-10-22)35-31(36)30-27(33)18-24(19-28(30)34)15-16-43(38,39)25-12-6-3-7-13-25;1-37(34,35)19-9-5-6-16(12-19)15-22(25(30)31)28-24(29)23-20(26)13-17(14-21(23)27)10-11-36(32,33)18-7-3-2-4-8-18;1-22-17(20)16-14(18)10-12(11-15(16)19)8-9-24(21,23-2)13-6-4-3-5-7-13;16-12-8-10(9-13(17)14(12)15(18)19)6-7-22(20,21)11-4-2-1-3-5-11;1-3-6-4-7(11)9(8(12)5-6)10(13)14-2;;;/h2-14,17-19,29H,20-21H2,1H3,(H,35,36)(H,38,39);2-9,12-14,22H,15H2,1H3,(H,28,29)(H,30,31)(H,32,33);3-7,10-11H,1-2H3;1-5,8-9H,(H,18,19)(H,20,21);1,4-5H,2H3;1H4;;1H/t29-;22-;;;;;;/m00....../s1/i;;;;;;;1+1
• InChIKey: YWSPALQBVFHMAC-AZKDDHNNSA-N
• XLogP: 20.31
• TPSA: 418.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2248.11
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158100280?

The IUPAC name of CID 158100280 (CID 158100280) is not available.

What is the SMILES notation for CID 158100280?

The canonical SMILES for CID 158100280 is C.C#Cc1cc(Cl)c(C(=O)OC)c(Cl)c1.COC(=O)c1c(Cl)cc(C#CP(=O)(OC)c2ccccc2)cc1Cl.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C#CP(=O)(O)c3ccccc3)cc2Cl)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C#CP(=O)(O)c3ccccc3)cc2Cl)C(=O)OCc2ccccc2)c1.O=C(O)c1c(Cl)cc(C#CP(=O)(O)c2ccccc2)cc1Cl.[B].[H][2H].

What is the InChIKey of CID 158100280?

The InChIKey is YWSPALQBVFHMAC-AZKDDHNNSA-N. The full InChI is InChI=1S/C32H26Cl2NO7PS.C25H20Cl2NO7PS.C17H13Cl2O4P.C15H9Cl2O4P.C10H6Cl2O2.CH4.B.H2/c1-44(40,41)26-14-8-11-23(17-26)20-29(32(37)42-21-22-9-4-2-5-10-22)35-31(36)30-27(33)18-24(19-28(30)34)15-16-43(38,39)25-12-6-3-7-13-25;1-37(34,35)19-9-5-6-16(12-19)15-22(25(30)31)28-24(29)23-20(26)13-17(14-21(23)27)10-11-36(32,33)18-7-3-2-4-8-18;1-22-17(20)16-14(18)10-12(11-15(16)19)8-9-24(21,23-2)13-6-4-3-5-7-13;16-12-8-10(9-13(17)14(12)15(18)19)6-7-22(20,21)11-4-2-1-3-5-11;1-3-6-4-7(11)9(8(12)5-6)10(13)14-2;;;/h2-14,17-19,29H,20-21H2,1H3,(H,35,36)(H,38,39);2-9,12-14,22H,15H2,1H3,(H,28,29)(H,30,31)(H,32,33);3-7,10-11H,1-2H3;1-5,8-9H,(H,18,19)(H,20,21);1,4-5H,2H3;1H4;;1H/t29-;22-;;;;;;/m00....../s1/i;;;;;;;1+1.

What are the key properties of CID 158100280?

CID 158100280 has a molecular weight of 2248.11 g/mol, XLogP of 20.31, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158100280 is sourced from PubChem (CID 158100280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).