CID 158339385

C66H101BN12NaO7Si4 — CID 158339385

IUPAC—
SMILESCCN.CCNCc1cncc(/C=C/c2cn(COCC[Si](C)(C)C)nc2-c2nc3ccc(OC)cc3n2COCC[Si](C)(C)C)c1.COc1ccc2nc(-c3nn(COCC[Si](C)(C)C)cc3/C=C/c3cncc(C=O)c3)n(COCC[Si](C)(C)C)c2c1.[B].[H-].[Na+]
InChIInChI=1S/C33H50N6O3Si2.C31H43N5O4Si2.C2H7N.B.Na.H/c1-9-34-21-27-18-26(20-35-22-27)10-11-28-23-38(24-41-14-16-43(3,4)5)37-32(28)33-36-30-13-12-29(40-2)19-31(30)39(33)25-42-15-17-44(6,7)8;1-38-27-10-11-28-29(17-27)36(23-40-13-15-42(5,6)7)31(33-28)30-26(9-8-24-16-25(21-37)19-32-18-24)20-35(34-30)22-39-12-14-41(2,3)4;1-2-3;;;/h10-13,18-20,22-23,34H,9,14-17,21,24-25H2,1-8H3;8-11,16-21H,12-15,22-23H2,1-7H3;2-3H2,1H3;;;/q;;;;+1;-1/b11-10+;9-8+;;;;
InChIKeyZEKKUYAJDQVDLR-SUGUAXLESA-N
MW1320.76 g/mol
LogP10.82
Rot. Bonds32

About CID 158339385

CID 158339385 (PubChem CID 158339385) has the molecular formula C66H101BN12NaO7Si4 and a molecular weight of 1320.76 g/mol.

Molecular Properties

Compound NameCID 158339385
PubChem CID158339385
Molecular FormulaC66H101BN12NaO7Si4
Molecular Weight1320.76 g/mol
Exact Mass1319.70
IUPAC Name—
SMILESCCN.CCNCc1cncc(/C=C/c2cn(COCC[Si](C)(C)C)nc2-c2nc3ccc(OC)cc3n2COCC[Si](C)(C)C)c1.COc1ccc2nc(-c3nn(COCC[Si](C)(C)C)cc3/C=C/c3cncc(C=O)c3)n(COCC[Si](C)(C)C)c2c1.[B].[H-].[Na+]
InChIInChI=1S/C33H50N6O3Si2.C31H43N5O4Si2.C2H7N.B.Na.H/c1-9-34-21-27-18-26(20-35-22-27)10-11-28-23-38(24-41-14-16-43(3,4)5)37-32(28)33-36-30-13-12-29(40-2)19-31(30)39(33)25-42-15-17-44(6,7)8;1-38-27-10-11-28-29(17-27)36(23-40-13-15-42(5,6)7)31(33-28)30-26(9-8-24-16-25(21-37)19-32-18-24)20-35(34-30)22-39-12-14-41(2,3)4;1-2-3;;;/h10-13,18-20,22-23,34H,9,14-17,21,24-25H2,1-8H3;8-11,16-21H,12-15,22-23H2,1-7H3;2-3H2,1H3;;;/q;;;;+1;-1/b11-10+;9-8+;;;;
InChIKeyZEKKUYAJDQVDLR-SUGUAXLESA-N
XLogP10.82
TPSA207.56 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.76
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158339385?
The IUPAC name of CID 158339385 (CID 158339385) is not available.
What is the SMILES notation for CID 158339385?
The canonical SMILES for CID 158339385 is CCN.CCNCc1cncc(/C=C/c2cn(COCC[Si](C)(C)C)nc2-c2nc3ccc(OC)cc3n2COCC[Si](C)(C)C)c1.COc1ccc2nc(-c3nn(COCC[Si](C)(C)C)cc3/C=C/c3cncc(C=O)c3)n(COCC[Si](C)(C)C)c2c1.[B].[H-].[Na+].
What is the InChIKey of CID 158339385?
The InChIKey is ZEKKUYAJDQVDLR-SUGUAXLESA-N. The full InChI is InChI=1S/C33H50N6O3Si2.C31H43N5O4Si2.C2H7N.B.Na.H/c1-9-34-21-27-18-26(20-35-22-27)10-11-28-23-38(24-41-14-16-43(3,4)5)37-32(28)33-36-30-13-12-29(40-2)19-31(30)39(33)25-42-15-17-44(6,7)8;1-38-27-10-11-28-29(17-27)36(23-40-13-15-42(5,6)7)31(33-28)30-26(9-8-24-16-25(21-37)19-32-18-24)20-35(34-30)22-39-12-14-41(2,3)4;1-2-3;;;/h10-13,18-20,22-23,34H,9,14-17,21,24-25H2,1-8H3;8-11,16-21H,12-15,22-23H2,1-7H3;2-3H2,1H3;;;/q;;;;+1;-1/b11-10+;9-8+;;;;.
What are the key properties of CID 158339385?
CID 158339385 has a molecular weight of 1320.76 g/mol, XLogP of 10.82, 32 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158339385 is sourced from PubChem (CID 158339385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).