trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane

C38H38N2Si+2 — CID 174145898

IUPACtrimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane
SMILESCc1ccc[n+]2c1-c1ccccc1C1CCc3ccccc3-c3cc([Si](C)(C)C)c(-c4ccccc4)c[n+]3/C=C/C12
InChIInChI=1S/C38H38N2Si/c1-27-13-12-23-40-35-22-24-39-26-34(28-14-6-5-7-15-28)37(41(2,3)4)25-36(39)30-17-9-8-16-29(30)20-21-32(35)31-18-10-11-19-33(31)38(27)40/h5-19,22-26,32,35H,20-21H2,1-4H3/q+2/b24-22+
InChIKeyAAWLHVSIKYVWHN-ZNTNEXAZSA-N
MW550.82 g/mol
LogP7.87
Rot. Bonds2

About trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane

trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane (PubChem CID 174145898) has the molecular formula C38H38N2Si+2 and a molecular weight of 550.82 g/mol. Its IUPAC name is trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane.

Molecular Properties

Compound Nametrimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane
PubChem CID174145898
Molecular FormulaC38H38N2Si+2
Molecular Weight550.82 g/mol
Exact Mass550.28
IUPAC Nametrimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane
SMILESCc1ccc[n+]2c1-c1ccccc1C1CCc3ccccc3-c3cc([Si](C)(C)C)c(-c4ccccc4)c[n+]3/C=C/C12
InChIInChI=1S/C38H38N2Si/c1-27-13-12-23-40-35-22-24-39-26-34(28-14-6-5-7-15-28)37(41(2,3)4)25-36(39)30-17-9-8-16-29(30)20-21-32(35)31-18-10-11-19-33(31)38(27)40/h5-19,22-26,32,35H,20-21H2,1-4H3/q+2/b24-22+
InChIKeyAAWLHVSIKYVWHN-ZNTNEXAZSA-N
XLogP7.87
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane?
The IUPAC name of trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane (CID 174145898) is trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane.
What is the SMILES notation for trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane?
The canonical SMILES for trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane is Cc1ccc[n+]2c1-c1ccccc1C1CCc3ccccc3-c3cc([Si](C)(C)C)c(-c4ccccc4)c[n+]3/C=C/C12.
What is the InChIKey of trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane?
The InChIKey is AAWLHVSIKYVWHN-ZNTNEXAZSA-N. The full InChI is InChI=1S/C38H38N2Si/c1-27-13-12-23-40-35-22-24-39-26-34(28-14-6-5-7-15-28)37(41(2,3)4)25-36(39)30-17-9-8-16-29(30)20-21-32(35)31-18-10-11-19-33(31)38(27)40/h5-19,22-26,32,35H,20-21H2,1-4H3/q+2/b24-22+.
What are the key properties of trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane?
trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane has a molecular weight of 550.82 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2E)-26-methyl-6-phenyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-2,4(9),5,7,10,12,14,19,21,23,25,27,29-tridecaen-7-yl]silane is sourced from PubChem (CID 174145898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).