CID 158310948

C112H357B3N12O29Si21 — CID 158310948

IUPAC—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.[2H]O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[Si](CN1CCOCC1)(O[Si]([B])(C)C)O[Si](C)(C)O[2H].[2H]O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[Si](O)(CN1CCOCC1)O[Si](C)(C)O[Si](CN1CCOCC1)(O[Si]([B])(C)C)O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[2H].[2H]O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[Si](O)(CN1CCOCC1)O[Si]([B])(C)C
InChIInChI=1S/C34H91BN6O14Si10.C19H52BN3O8Si6.C17H46BN3O7Si5.42CH4/c1-56(2,35)47-65(34-41-25-29-46-30-26-41,54-60(9,10)51-63(14,49-58(5,6)43)32-16-20-39-22-18-37)55-61(11,12)53-64(44,33-40-23-27-45-28-24-40)52-59(7,8)50-62(13,48-57(3,4)42)31-15-19-38-21-17-36;1-32(2,20)27-37(29-34(5,6)25,19-23-14-16-26-17-15-23)31-35(7,8)30-36(9,28-33(3,4)24)18-10-12-22-13-11-21;1-29(2,18)25-33(23,17-21-12-14-24-15-13-21)28-31(5,6)27-32(7,26-30(3,4)22)16-8-10-20-11-9-19;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h38-39,42-44H,15-34,36-37H2,1-14H3;22,24-25H,10-19,21H2,1-9H3;20,22-23H,8-17,19H2,1-7H3;42*1H4/i42D,43D;24D,25D;22D;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyJBHJIUUXLYSONT-RJZJHGKNSA-N
MW2964.42 g/mol
LogP28.83
Rot. Bonds73

About CID 158310948

CID 158310948 (PubChem CID 158310948) has the molecular formula C112H357B3N12O29Si21 and a molecular weight of 2964.42 g/mol.

Molecular Properties

Compound NameCID 158310948
PubChem CID158310948
Molecular FormulaC112H357B3N12O29Si21
Molecular Weight2964.42 g/mol
Exact Mass2961.26
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.[2H]O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[Si](CN1CCOCC1)(O[Si]([B])(C)C)O[Si](C)(C)O[2H].[2H]O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[Si](O)(CN1CCOCC1)O[Si](C)(C)O[Si](CN1CCOCC1)(O[Si]([B])(C)C)O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[2H].[2H]O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[Si](O)(CN1CCOCC1)O[Si]([B])(C)C
InChIInChI=1S/C34H91BN6O14Si10.C19H52BN3O8Si6.C17H46BN3O7Si5.42CH4/c1-56(2,35)47-65(34-41-25-29-46-30-26-41,54-60(9,10)51-63(14,49-58(5,6)43)32-16-20-39-22-18-37)55-61(11,12)53-64(44,33-40-23-27-45-28-24-40)52-59(7,8)50-62(13,48-57(3,4)42)31-15-19-38-21-17-36;1-32(2,20)27-37(29-34(5,6)25,19-23-14-16-26-17-15-23)31-35(7,8)30-36(9,28-33(3,4)24)18-10-12-22-13-11-21;1-29(2,18)25-33(23,17-21-12-14-24-15-13-21)28-31(5,6)27-32(7,26-30(3,4)22)16-8-10-20-11-9-19;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h38-39,42-44H,15-34,36-37H2,1-14H3;22,24-25H,10-19,21H2,1-9H3;20,22-23H,8-17,19H2,1-7H3;42*1H4/i42D,43D;24D,25D;22D;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyJBHJIUUXLYSONT-RJZJHGKNSA-N
XLogP28.83
TPSA509.83 Ų
H-Bond Donors15
H-Bond Acceptors41
Rotatable Bonds73
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002964.42
LogP ≤ 528.83
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'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 158310948?
The IUPAC name of CID 158310948 (CID 158310948) is not available.
What is the SMILES notation for CID 158310948?
The canonical SMILES for CID 158310948 is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.[2H]O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[Si](CN1CCOCC1)(O[Si]([B])(C)C)O[Si](C)(C)O[2H].[2H]O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[Si](O)(CN1CCOCC1)O[Si](C)(C)O[Si](CN1CCOCC1)(O[Si]([B])(C)C)O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[2H].[2H]O[Si](C)(C)O[Si](C)(CCCNCCN)O[Si](C)(C)O[Si](O)(CN1CCOCC1)O[Si]([B])(C)C.
What is the InChIKey of CID 158310948?
The InChIKey is JBHJIUUXLYSONT-RJZJHGKNSA-N. The full InChI is InChI=1S/C34H91BN6O14Si10.C19H52BN3O8Si6.C17H46BN3O7Si5.42CH4/c1-56(2,35)47-65(34-41-25-29-46-30-26-41,54-60(9,10)51-63(14,49-58(5,6)43)32-16-20-39-22-18-37)55-61(11,12)53-64(44,33-40-23-27-45-28-24-40)52-59(7,8)50-62(13,48-57(3,4)42)31-15-19-38-21-17-36;1-32(2,20)27-37(29-34(5,6)25,19-23-14-16-26-17-15-23)31-35(7,8)30-36(9,28-33(3,4)24)18-10-12-22-13-11-21;1-29(2,18)25-33(23,17-21-12-14-24-15-13-21)28-31(5,6)27-32(7,26-30(3,4)22)16-8-10-20-11-9-19;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h38-39,42-44H,15-34,36-37H2,1-14H3;22,24-25H,10-19,21H2,1-9H3;20,22-23H,8-17,19H2,1-7H3;42*1H4/i42D,43D;24D,25D;22D;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 158310948?
CID 158310948 has a molecular weight of 2964.42 g/mol, XLogP of 28.83, 73 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158310948 is sourced from PubChem (CID 158310948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).