CID 162162915

C143H136B21F17O48S6-6 — CID 162162915

About CID 162162915

CID 162162915 (PubChem CID 162162915) has the molecular formula C143H136B21F17O48S6-6 and a molecular weight of 3365.03 g/mol.

Molecular Properties

• Compound Name: CID 162162915
• PubChem CID: 162162915
• Molecular Formula: C143H136B21F17O48S6-6
• Molecular Weight: 3365.03 g/mol
• Exact Mass: 3366.82
• IUPAC Name: —
• SMILES: [B]Cc1cc(C[B])c(C[B])c(COC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C4)C3)c1.[B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)Oc2c(C[B])cc(C[B])cc2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc2C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1ccc(COC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)cc1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
• InChI: InChI=1S/C40H31B9F2O11S.C26H23B6F3O9S.C25H28B3F3O7S.C19H22BF3O7S.C17H20BF3O7S.C16H18BF3O7S/c1-19(40(50,51)63(56,57)58)59-36(52)29-8-31(38(54)61-34-25(15-46)4-21(11-42)5-26(34)16-47)32(39(55)62-35-27(17-48)6-22(12-43)7-28(35)18-49)9-30(29)37(53)60-33-23(13-44)2-20(10-41)3-24(33)14-45;1-25(22(36)42-19(26(33,34)35)12-45(39,40)41,23(37)43-20-15(8-29)2-13(6-27)3-16(20)9-30)24(38)44-21-17(10-31)4-14(7-28)5-18(21)11-32;26-8-14-2-17(9-27)19(10-28)18(3-14)11-37-21(32)23-4-15-1-16(5-23)7-24(6-15,13-23)22(33)38-20(25(29,30)31)12-39(34,35)36;20-9-12-1-3-13(4-2-12)10-29-17(24)14-5-7-15(8-6-14)18(25)30-16(19(21,22)23)11-31(26,27)28;18-10-13-6-4-12(5-7-13)8-9-27-15(22)2-1-3-16(23)28-14(17(19,20)21)11-29(24,25)26;17-8-11-4-1-2-5-12(11)9-26-14(21)6-3-7-15(22)27-13(16(18,19)20)10-28(23,24)25/h2-9,19H,10-18H2,1H3,(H,56,57,58);2-5,19H,6-12H2,1H3,(H,39,40,41);2-3,15-16,20H,1,4-13H2,(H,34,35,36);1-4,14-16H,5-11H2,(H,26,27,28);4-7,14H,1-3,8-11H2,(H,24,25,26);1-2,4-5,13H,3,6-10H2,(H,23,24,25)/p-6
• InChIKey: AYUMMGYFSIPRNT-UHFFFAOYSA-H
• XLogP: 10.06
• TPSA: 737.70 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 72
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3365.03
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162162915?

The IUPAC name of CID 162162915 (CID 162162915) is not available.

What is the SMILES notation for CID 162162915?

The canonical SMILES for CID 162162915 is [B]Cc1cc(C[B])c(C[B])c(COC(=O)C23CC4CC(C2)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C4)C3)c1.[B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)Oc2c(C[B])cc(C[B])cc2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc2C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.[B]Cc1ccc(COC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)cc1.[B]Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.

What is the InChIKey of CID 162162915?

The InChIKey is AYUMMGYFSIPRNT-UHFFFAOYSA-H. The full InChI is InChI=1S/C40H31B9F2O11S.C26H23B6F3O9S.C25H28B3F3O7S.C19H22BF3O7S.C17H20BF3O7S.C16H18BF3O7S/c1-19(40(50,51)63(56,57)58)59-36(52)29-8-31(38(54)61-34-25(15-46)4-21(11-42)5-26(34)16-47)32(39(55)62-35-27(17-48)6-22(12-43)7-28(35)18-49)9-30(29)37(53)60-33-23(13-44)2-20(10-41)3-24(33)14-45;1-25(22(36)42-19(26(33,34)35)12-45(39,40)41,23(37)43-20-15(8-29)2-13(6-27)3-16(20)9-30)24(38)44-21-17(10-31)4-14(7-28)5-18(21)11-32;26-8-14-2-17(9-27)19(10-28)18(3-14)11-37-21(32)23-4-15-1-16(5-23)7-24(6-15,13-23)22(33)38-20(25(29,30)31)12-39(34,35)36;20-9-12-1-3-13(4-2-12)10-29-17(24)14-5-7-15(8-6-14)18(25)30-16(19(21,22)23)11-31(26,27)28;18-10-13-6-4-12(5-7-13)8-9-27-15(22)2-1-3-16(23)28-14(17(19,20)21)11-29(24,25)26;17-8-11-4-1-2-5-12(11)9-26-14(21)6-3-7-15(22)27-13(16(18,19)20)10-28(23,24)25/h2-9,19H,10-18H2,1H3,(H,56,57,58);2-5,19H,6-12H2,1H3,(H,39,40,41);2-3,15-16,20H,1,4-13H2,(H,34,35,36);1-4,14-16H,5-11H2,(H,26,27,28);4-7,14H,1-3,8-11H2,(H,24,25,26);1-2,4-5,13H,3,6-10H2,(H,23,24,25)/p-6.

What are the key properties of CID 162162915?

CID 162162915 has a molecular weight of 3365.03 g/mol, XLogP of 10.06, 72 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162162915 is sourced from PubChem (CID 162162915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).