CID 157445520

C88H100B9F4O15S2+2 — CID 157445520

IUPAC—
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)OC12CC3CC(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(COC12CC3CC(CC(O)(C3)C1)C2)OC1C2CC3C(=O)OC1C3C2.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/C23H28F2O7.2C21H21S.C20H26O6.C3H4F2O2.B9/c1-21(24,25)20(28)32-23-7-11-2-12(8-23)6-22(5-11,10-23)29-9-16(26)30-17-13-3-14-15(4-13)19(27)31-18(14)17;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;21-15(25-16-12-2-13-14(3-12)18(22)26-17(13)16)8-24-20-6-10-1-11(7-20)5-19(23,4-10)9-20;1-3(4,5)2(6)7;1-6-9(7(2)3)8(4)5/h11-15,17-18H,2-10H2,1H3;2*4-15H,1-3H3;10-14,16-17,23H,1-9H2;1H3,(H,6,7);/q;2*+1;;;
InChIKeyRRWIMFXZYHNDID-UHFFFAOYSA-N
MW1635.19 g/mol
LogP13.08
Rot. Bonds20

About CID 157445520

CID 157445520 (PubChem CID 157445520) has the molecular formula C88H100B9F4O15S2+2 and a molecular weight of 1635.19 g/mol.

Molecular Properties

Compound NameCID 157445520
PubChem CID157445520
Molecular FormulaC88H100B9F4O15S2+2
Molecular Weight1635.19 g/mol
Exact Mass1635.73
IUPAC Name—
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)OC12CC3CC(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(COC12CC3CC(CC(O)(C3)C1)C2)OC1C2CC3C(=O)OC1C3C2.[B][B]B(B([B])[B])B([B])[B]
InChIInChI=1S/C23H28F2O7.2C21H21S.C20H26O6.C3H4F2O2.B9/c1-21(24,25)20(28)32-23-7-11-2-12(8-23)6-22(5-11,10-23)29-9-16(26)30-17-13-3-14-15(4-13)19(27)31-18(14)17;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;21-15(25-16-12-2-13-14(3-12)18(22)26-17(13)16)8-24-20-6-10-1-11(7-20)5-19(23,4-10)9-20;1-3(4,5)2(6)7;1-6-9(7(2)3)8(4)5/h11-15,17-18H,2-10H2,1H3;2*4-15H,1-3H3;10-14,16-17,23H,1-9H2;1H3,(H,6,7);/q;2*+1;;;
InChIKeyRRWIMFXZYHNDID-UHFFFAOYSA-N
XLogP13.08
TPSA207.49 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001635.19
LogP ≤ 513.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 157445520 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157445520?
The IUPAC name of CID 157445520 (CID 157445520) is not available.
What is the SMILES notation for CID 157445520?
The canonical SMILES for CID 157445520 is CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC12CC3CC(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(COC12CC3CC(CC(O)(C3)C1)C2)OC1C2CC3C(=O)OC1C3C2.[B][B]B(B([B])[B])B([B])[B].
What is the InChIKey of CID 157445520?
The InChIKey is RRWIMFXZYHNDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O7.2C21H21S.C20H26O6.C3H4F2O2.B9/c1-21(24,25)20(28)32-23-7-11-2-12(8-23)6-22(5-11,10-23)29-9-16(26)30-17-13-3-14-15(4-13)19(27)31-18(14)17;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;21-15(25-16-12-2-13-14(3-12)18(22)26-17(13)16)8-24-20-6-10-1-11(7-20)5-19(23,4-10)9-20;1-3(4,5)2(6)7;1-6-9(7(2)3)8(4)5/h11-15,17-18H,2-10H2,1H3;2*4-15H,1-3H3;10-14,16-17,23H,1-9H2;1H3,(H,6,7);/q;2*+1;;;.
What are the key properties of CID 157445520?
CID 157445520 has a molecular weight of 1635.19 g/mol, XLogP of 13.08, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157445520 is sourced from PubChem (CID 157445520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).