CID 161363987

C80H76B12O40S6-4 — CID 161363987

About CID 161363987

CID 161363987 (PubChem CID 161363987) has the molecular formula C80H76B12O40S6-4 and a molecular weight of 1999.59 g/mol.

Molecular Properties

• Compound Name: CID 161363987
• PubChem CID: 161363987
• Molecular Formula: C80H76B12O40S6-4
• Molecular Weight: 1999.59 g/mol
• Exact Mass: 2000.34
• IUPAC Name: —
• SMILES: [B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1
• InChI: InChI=1S/C21H21B3O9S.C20H21B3O10S2.C20H19B3O10S.C19H19B3O11S2/c22-6-9-3-10(7-23)14(8-24)11(4-9)19(25)32-17-12-5-13-16(21(27)33-18(13)17)15(12)20(26)31-1-2-34(28,29)30;21-6-9-3-10(7-22)14(8-23)11(4-9)19(24)32-16-12-5-13-17(16)33-35(29,30)18(13)15(12)20(25)31-1-2-34(26,27)28;21-5-8-3-9(6-22)11(7-23)10(4-8)18(24)32-16-14-12(19(25)30-1-2-34(27,28)29)13-15(31-14)17(16)33-20(13)26;20-5-8-3-9(6-21)11(7-22)10(4-8)18(23)32-14-13-12(19(24)30-1-2-34(25,26)27)17-16(31-13)15(14)33-35(17,28)29/h3-4,12-13,15-18H,1-2,5-8H2,(H,28,29,30);3-4,12-13,15-18H,1-2,5-8H2,(H,26,27,28);3-4,12-17H,1-2,5-7H2,(H,27,28,29);3-4,12-17H,1-2,5-7H2,(H,25,26,27)/p-4
• InChIKey: QZSLUQQMVYJOMN-UHFFFAOYSA-J
• XLogP: -6.17
• TPSA: 597.00 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1999.59
LogP ≤ 5	-6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161363987?

The IUPAC name of CID 161363987 (CID 161363987) is not available.

What is the SMILES notation for CID 161363987?

The canonical SMILES for CID 161363987 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1.

What is the InChIKey of CID 161363987?

The InChIKey is QZSLUQQMVYJOMN-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H21B3O9S.C20H21B3O10S2.C20H19B3O10S.C19H19B3O11S2/c22-6-9-3-10(7-23)14(8-24)11(4-9)19(25)32-17-12-5-13-16(21(27)33-18(13)17)15(12)20(26)31-1-2-34(28,29)30;21-6-9-3-10(7-22)14(8-23)11(4-9)19(24)32-16-12-5-13-17(16)33-35(29,30)18(13)15(12)20(25)31-1-2-34(26,27)28;21-5-8-3-9(6-22)11(7-23)10(4-8)18(24)32-16-14-12(19(25)30-1-2-34(27,28)29)13-15(31-14)17(16)33-20(13)26;20-5-8-3-9(6-21)11(7-22)10(4-8)18(23)32-14-13-12(19(24)30-1-2-34(25,26)27)17-16(31-13)15(14)33-35(17,28)29/h3-4,12-13,15-18H,1-2,5-8H2,(H,28,29,30);3-4,12-13,15-18H,1-2,5-8H2,(H,26,27,28);3-4,12-17H,1-2,5-7H2,(H,27,28,29);3-4,12-17H,1-2,5-7H2,(H,25,26,27)/p-4.

What are the key properties of CID 161363987?

CID 161363987 has a molecular weight of 1999.59 g/mol, XLogP of -6.17, 36 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161363987 is sourced from PubChem (CID 161363987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).