CID 162138903

C69H78BF3N2O6PS — CID 162138903

IUPAC—
SMILESCC(C)CO[B]O.CC(C)Cc1cccc(-c2cccc(-c3ccccn3)c2)c1.COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.O=S(=O)(Oc1cccc(-c2cccc(-c3ccccn3)c2)c1)C(F)(F)F
InChIInChI=1S/C26H35OP.C21H21N.C18H12F3NO3S.C4H10BO2/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-16(2)13-17-7-5-8-18(14-17)19-9-6-10-20(15-19)21-11-3-4-12-22-21;19-18(20,21)26(23,24)25-16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-22-17;1-4(2)3-7-5-6/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;3-12,14-16H,13H2,1-2H3;1-12H;4,6H,3H2,1-2H3
InChIKeyXLMLKORLOSNMNT-UHFFFAOYSA-N
MW1162.24 g/mol
LogP17.89
Rot. Bonds16

About CID 162138903

CID 162138903 (PubChem CID 162138903) has the molecular formula C69H78BF3N2O6PS and a molecular weight of 1162.24 g/mol.

Molecular Properties

Compound NameCID 162138903
PubChem CID162138903
Molecular FormulaC69H78BF3N2O6PS
Molecular Weight1162.24 g/mol
Exact Mass1161.54
IUPAC Name—
SMILESCC(C)CO[B]O.CC(C)Cc1cccc(-c2cccc(-c3ccccn3)c2)c1.COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.O=S(=O)(Oc1cccc(-c2cccc(-c3ccccn3)c2)c1)C(F)(F)F
InChIInChI=1S/C26H35OP.C21H21N.C18H12F3NO3S.C4H10BO2/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-16(2)13-17-7-5-8-18(14-17)19-9-6-10-20(15-19)21-11-3-4-12-22-21;19-18(20,21)26(23,24)25-16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-22-17;1-4(2)3-7-5-6/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;3-12,14-16H,13H2,1-2H3;1-12H;4,6H,3H2,1-2H3
InChIKeyXLMLKORLOSNMNT-UHFFFAOYSA-N
XLogP17.89
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.24
LogP ≤ 517.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162138903?
The IUPAC name of CID 162138903 (CID 162138903) is not available.
What is the SMILES notation for CID 162138903?
The canonical SMILES for CID 162138903 is CC(C)CO[B]O.CC(C)Cc1cccc(-c2cccc(-c3ccccn3)c2)c1.COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.O=S(=O)(Oc1cccc(-c2cccc(-c3ccccn3)c2)c1)C(F)(F)F.
What is the InChIKey of CID 162138903?
The InChIKey is XLMLKORLOSNMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35OP.C21H21N.C18H12F3NO3S.C4H10BO2/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-16(2)13-17-7-5-8-18(14-17)19-9-6-10-20(15-19)21-11-3-4-12-22-21;19-18(20,21)26(23,24)25-16-8-4-6-14(12-16)13-5-3-7-15(11-13)17-9-1-2-10-22-17;1-4(2)3-7-5-6/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;3-12,14-16H,13H2,1-2H3;1-12H;4,6H,3H2,1-2H3.
What are the key properties of CID 162138903?
CID 162138903 has a molecular weight of 1162.24 g/mol, XLogP of 17.89, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162138903 is sourced from PubChem (CID 162138903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).