CID 157065644

C60H114BCl4F5N7NaO11S3SiTi — CID 157065644

IUPAC—
SMILESC.C.C.C.C.C=C(C)c1cc(Cl)ccn1.CC(=O)c1cc(Cl)ccn1.CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)NC(CF)c1cc(Cl)ccn1.CCN(CC)CC.CCO.CCO.CCO.CCO.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.O=C(CF)c1cc(Cl)ccn1.[B].[Na].[Ti]
InChIInChI=1S/C11H16ClFN2OS.C8H8ClN.C7H5ClFNO.C7H6ClNO.C6H15N.C4H9F3O3SSi.C4H11NOS.4C2H6O.5CH4.B.Na.Ti/c1-11(2,3)17(16)15-10(7-13)9-6-8(12)4-5-14-9;1-6(2)8-5-7(9)3-4-10-8;8-5-1-2-10-6(3-5)7(11)4-9;1-5(10)7-4-6(8)2-3-9-7;1-4-7(5-2)6-3;1-12(2,3)10-11(8,9)4(5,6)7;1-4(2,3)7(5)6;4*1-2-3;;;;;;;;/h4-6,10,15H,7H2,1-3H3;3-5H,1H2,2H3;1-3H,4H2;2-4H,1H3;4-6H2,1-3H3;1-3H3;5H2,1-3H3;4*3H,2H2,1H3;5*1H4;;;/t10?,17-;;;;;;7-;;;;;;;;;;;;/m0.....0............/s1
InChIKeyOGFPXEGCIQASQD-NCPVZJEKSA-N
MW1552.37 g/mol
LogP15.24
Rot. Bonds13

About CID 157065644

CID 157065644 (PubChem CID 157065644) has the molecular formula C60H114BCl4F5N7NaO11S3SiTi and a molecular weight of 1552.37 g/mol.

Molecular Properties

Compound NameCID 157065644
PubChem CID157065644
Molecular FormulaC60H114BCl4F5N7NaO11S3SiTi
Molecular Weight1552.37 g/mol
Exact Mass1549.57
IUPAC Name—
SMILESC.C.C.C.C.C=C(C)c1cc(Cl)ccn1.CC(=O)c1cc(Cl)ccn1.CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)NC(CF)c1cc(Cl)ccn1.CCN(CC)CC.CCO.CCO.CCO.CCO.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.O=C(CF)c1cc(Cl)ccn1.[B].[Na].[Ti]
InChIInChI=1S/C11H16ClFN2OS.C8H8ClN.C7H5ClFNO.C7H6ClNO.C6H15N.C4H9F3O3SSi.C4H11NOS.4C2H6O.5CH4.B.Na.Ti/c1-11(2,3)17(16)15-10(7-13)9-6-8(12)4-5-14-9;1-6(2)8-5-7(9)3-4-10-8;8-5-1-2-10-6(3-5)7(11)4-9;1-5(10)7-4-6(8)2-3-9-7;1-4-7(5-2)6-3;1-12(2,3)10-11(8,9)4(5,6)7;1-4(2,3)7(5)6;4*1-2-3;;;;;;;;/h4-6,10,15H,7H2,1-3H3;3-5H,1H2,2H3;1-3H,4H2;2-4H,1H3;4-6H2,1-3H3;1-3H3;5H2,1-3H3;4*3H,2H2,1H3;5*1H4;;;/t10?,17-;;;;;;7-;;;;;;;;;;;;/m0.....0............/s1
InChIKeyOGFPXEGCIQASQD-NCPVZJEKSA-N
XLogP15.24
TPSA285.42 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001552.37
LogP ≤ 515.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine
CID 165021623

Frequently Asked Questions

What is the IUPAC name of CID 157065644?
The IUPAC name of CID 157065644 (CID 157065644) is not available.
What is the SMILES notation for CID 157065644?
The canonical SMILES for CID 157065644 is C.C.C.C.C.C=C(C)c1cc(Cl)ccn1.CC(=O)c1cc(Cl)ccn1.CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)NC(CF)c1cc(Cl)ccn1.CCN(CC)CC.CCO.CCO.CCO.CCO.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.O=C(CF)c1cc(Cl)ccn1.[B].[Na].[Ti].
What is the InChIKey of CID 157065644?
The InChIKey is OGFPXEGCIQASQD-NCPVZJEKSA-N. The full InChI is InChI=1S/C11H16ClFN2OS.C8H8ClN.C7H5ClFNO.C7H6ClNO.C6H15N.C4H9F3O3SSi.C4H11NOS.4C2H6O.5CH4.B.Na.Ti/c1-11(2,3)17(16)15-10(7-13)9-6-8(12)4-5-14-9;1-6(2)8-5-7(9)3-4-10-8;8-5-1-2-10-6(3-5)7(11)4-9;1-5(10)7-4-6(8)2-3-9-7;1-4-7(5-2)6-3;1-12(2,3)10-11(8,9)4(5,6)7;1-4(2,3)7(5)6;4*1-2-3;;;;;;;;/h4-6,10,15H,7H2,1-3H3;3-5H,1H2,2H3;1-3H,4H2;2-4H,1H3;4-6H2,1-3H3;1-3H3;5H2,1-3H3;4*3H,2H2,1H3;5*1H4;;;/t10?,17-;;;;;;7-;;;;;;;;;;;;/m0.....0............/s1.
What are the key properties of CID 157065644?
CID 157065644 has a molecular weight of 1552.37 g/mol, XLogP of 15.24, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157065644 is sourced from PubChem (CID 157065644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).