CID 158844178

C67H71B2F3N6O8Si — CID 158844178

IUPAC—
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(C2=C3C=CC(=[N+](C)C)C=C3[Si](C)(C)c3cc(N(C)C)ccc32)cc(-c2ccc3c(CN(C)Cc4ccccc4O[B]O)c4ccccc4c(CN(C)Cc4ccccc4O[B]O)c3c2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C65H70B2N6O6Si.C2HF3O2/c1-42(2)64(74)68-30-17-31-69-65(75)48-33-46(32-47(34-48)63-54-28-25-49(70(3)4)36-61(54)80(9,10)62-37-50(71(5)6)26-29-55(62)63)43-24-27-53-56(35-43)58(41-73(8)39-45-19-12-16-23-60(45)79-67-77)52-21-14-13-20-51(52)57(53)40-72(7)38-44-18-11-15-22-59(44)78-66-76;3-2(4,5)1(6)7/h11-16,18-29,32-37,76-77H,1,17,30-31,38-41H2,2-10H3,(H-,68,69,74,75);(H,6,7)
InChIKeyUHLWHZCFJSRFOJ-UHFFFAOYSA-N
MW1195.04 g/mol
LogP8.39
Rot. Bonds21

About CID 158844178

CID 158844178 (PubChem CID 158844178) has the molecular formula C67H71B2F3N6O8Si and a molecular weight of 1195.04 g/mol.

Molecular Properties

Compound NameCID 158844178
PubChem CID158844178
Molecular FormulaC67H71B2F3N6O8Si
Molecular Weight1195.04 g/mol
Exact Mass1194.52
IUPAC Name—
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(C2=C3C=CC(=[N+](C)C)C=C3[Si](C)(C)c3cc(N(C)C)ccc32)cc(-c2ccc3c(CN(C)Cc4ccccc4O[B]O)c4ccccc4c(CN(C)Cc4ccccc4O[B]O)c3c2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C65H70B2N6O6Si.C2HF3O2/c1-42(2)64(74)68-30-17-31-69-65(75)48-33-46(32-47(34-48)63-54-28-25-49(70(3)4)36-61(54)80(9,10)62-37-50(71(5)6)26-29-55(62)63)43-24-27-53-56(35-43)58(41-73(8)39-45-19-12-16-23-60(45)79-67-77)52-21-14-13-20-51(52)57(53)40-72(7)38-44-18-11-15-22-59(44)78-66-76;3-2(4,5)1(6)7/h11-16,18-29,32-37,76-77H,1,17,30-31,38-41H2,2-10H3,(H-,68,69,74,75);(H,6,7)
InChIKeyUHLWHZCFJSRFOJ-UHFFFAOYSA-N
XLogP8.39
TPSA169.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.04
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158844178?
The IUPAC name of CID 158844178 (CID 158844178) is not available.
What is the SMILES notation for CID 158844178?
The canonical SMILES for CID 158844178 is C=C(C)C(=O)NCCCNC(=O)c1cc(C2=C3C=CC(=[N+](C)C)C=C3[Si](C)(C)c3cc(N(C)C)ccc32)cc(-c2ccc3c(CN(C)Cc4ccccc4O[B]O)c4ccccc4c(CN(C)Cc4ccccc4O[B]O)c3c2)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of CID 158844178?
The InChIKey is UHLWHZCFJSRFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H70B2N6O6Si.C2HF3O2/c1-42(2)64(74)68-30-17-31-69-65(75)48-33-46(32-47(34-48)63-54-28-25-49(70(3)4)36-61(54)80(9,10)62-37-50(71(5)6)26-29-55(62)63)43-24-27-53-56(35-43)58(41-73(8)39-45-19-12-16-23-60(45)79-67-77)52-21-14-13-20-51(52)57(53)40-72(7)38-44-18-11-15-22-59(44)78-66-76;3-2(4,5)1(6)7/h11-16,18-29,32-37,76-77H,1,17,30-31,38-41H2,2-10H3,(H-,68,69,74,75);(H,6,7).
What are the key properties of CID 158844178?
CID 158844178 has a molecular weight of 1195.04 g/mol, XLogP of 8.39, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158844178 is sourced from PubChem (CID 158844178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).