CID 159417912

C76H114BBrF2N13O12SSi4 — CID 159417912

IUPAC—
SMILESCC(=O)O.CC(NC(=O)C1(C)COC(C)(C)OC1)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1.CC(NC(=O)C1(C)COC(C)(C)OC1)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br.[B]=NS
InChIInChI=1S/C37H54BrFN6O5Si2.C37H55FN6O5Si2.C2H4O2.BHNS/c1-25(42-35(46)37(4)21-49-36(2,3)50-22-37)32-31(38)34(44(23-47-13-15-51(5,6)7)24-48-14-16-52(8,9)10)45-33(43-32)29(20-41-45)27-17-26-18-28(39)11-12-30(26)40-19-27;1-26(41-35(45)37(4)22-48-36(2,3)49-23-37)32-19-33(43(24-46-13-15-50(5,6)7)25-47-14-16-51(8,9)10)44-34(42-32)30(21-40-44)28-17-27-18-29(38)11-12-31(27)39-20-28;1-2(3)4;1-2-3/h11-12,17-20,25H,13-16,21-24H2,1-10H3,(H,42,46);11-12,17-21,26H,13-16,22-25H2,1-10H3,(H,41,45);1H3,(H,3,4);3H
InChIKeyHFJLKBGODDUPAC-UHFFFAOYSA-N
MW1674.95 g/mol
LogP16.00
Rot. Bonds30

About CID 159417912

CID 159417912 (PubChem CID 159417912) has the molecular formula C76H114BBrF2N13O12SSi4 and a molecular weight of 1674.95 g/mol.

Molecular Properties

Compound NameCID 159417912
PubChem CID159417912
Molecular FormulaC76H114BBrF2N13O12SSi4
Molecular Weight1674.95 g/mol
Exact Mass1672.68
IUPAC Name—
SMILESCC(=O)O.CC(NC(=O)C1(C)COC(C)(C)OC1)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1.CC(NC(=O)C1(C)COC(C)(C)OC1)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br.[B]=NS
InChIInChI=1S/C37H54BrFN6O5Si2.C37H55FN6O5Si2.C2H4O2.BHNS/c1-25(42-35(46)37(4)21-49-36(2,3)50-22-37)32-31(38)34(44(23-47-13-15-51(5,6)7)24-48-14-16-52(8,9)10)45-33(43-32)29(20-41-45)27-17-26-18-28(39)11-12-30(26)40-19-27;1-26(41-35(45)37(4)22-48-36(2,3)49-23-37)32-19-33(43(24-46-13-15-50(5,6)7)25-47-14-16-51(8,9)10)44-34(42-32)30(21-40-44)28-17-27-18-29(38)11-12-31(27)39-20-28;1-2(3)4;1-2-3/h11-12,17-20,25H,13-16,21-24H2,1-10H3,(H,42,46);11-12,17-21,26H,13-16,22-25H2,1-10H3,(H,41,45);1H3,(H,3,4);3H
InChIKeyHFJLKBGODDUPAC-UHFFFAOYSA-N
XLogP16.00
TPSA274.34 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001674.95
LogP ≤ 516.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159417912?
The IUPAC name of CID 159417912 (CID 159417912) is not available.
What is the SMILES notation for CID 159417912?
The canonical SMILES for CID 159417912 is CC(=O)O.CC(NC(=O)C1(C)COC(C)(C)OC1)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1.CC(NC(=O)C1(C)COC(C)(C)OC1)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br.[B]=NS.
What is the InChIKey of CID 159417912?
The InChIKey is HFJLKBGODDUPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54BrFN6O5Si2.C37H55FN6O5Si2.C2H4O2.BHNS/c1-25(42-35(46)37(4)21-49-36(2,3)50-22-37)32-31(38)34(44(23-47-13-15-51(5,6)7)24-48-14-16-52(8,9)10)45-33(43-32)29(20-41-45)27-17-26-18-28(39)11-12-30(26)40-19-27;1-26(41-35(45)37(4)22-48-36(2,3)49-23-37)32-19-33(43(24-46-13-15-50(5,6)7)25-47-14-16-51(8,9)10)44-34(42-32)30(21-40-44)28-17-27-18-29(38)11-12-31(27)39-20-28;1-2(3)4;1-2-3/h11-12,17-20,25H,13-16,21-24H2,1-10H3,(H,42,46);11-12,17-21,26H,13-16,22-25H2,1-10H3,(H,41,45);1H3,(H,3,4);3H.
What are the key properties of CID 159417912?
CID 159417912 has a molecular weight of 1674.95 g/mol, XLogP of 16.00, 30 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159417912 is sourced from PubChem (CID 159417912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).