trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane

C44H47N3Si+2 — CID 174101296

IUPACtrimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane
SMILESC=C1CC2C(CCc3ccccc3-c3n1c1ccccc1[n+]3-c1ccccc1)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C44H47N3Si/c1-30(2)26-33-28-42-37-21-13-12-20-36(37)38-25-24-32-16-10-11-19-35(32)44-46(31(3)27-41(38)45(42)29-43(33)48(4,5)6)39-22-14-15-23-40(39)47(44)34-17-8-7-9-18-34/h7-23,28-30,38,41H,3,24-27H2,1-2,4-6H3/q+2
InChIKeyZQFBDZYPLJBGFW-UHFFFAOYSA-N
MW645.97 g/mol
LogP9.43
Rot. Bonds4

About trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane

trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane (PubChem CID 174101296) has the molecular formula C44H47N3Si+2 and a molecular weight of 645.97 g/mol. Its IUPAC name is trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane.

Molecular Properties

Compound Nametrimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane
PubChem CID174101296
Molecular FormulaC44H47N3Si+2
Molecular Weight645.97 g/mol
Exact Mass645.35
IUPAC Nametrimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane
SMILESC=C1CC2C(CCc3ccccc3-c3n1c1ccccc1[n+]3-c1ccccc1)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C44H47N3Si/c1-30(2)26-33-28-42-37-21-13-12-20-36(37)38-25-24-32-16-10-11-19-35(32)44-46(31(3)27-41(38)45(42)29-43(33)48(4,5)6)39-22-14-15-23-40(39)47(44)34-17-8-7-9-18-34/h7-23,28-30,38,41H,3,24-27H2,1-2,4-6H3/q+2
InChIKeyZQFBDZYPLJBGFW-UHFFFAOYSA-N
XLogP9.43
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.97
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane?
The IUPAC name of trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane (CID 174101296) is trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane.
What is the SMILES notation for trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane?
The canonical SMILES for trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane is C=C1CC2C(CCc3ccccc3-c3n1c1ccccc1[n+]3-c1ccccc1)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12.
What is the InChIKey of trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane?
The InChIKey is ZQFBDZYPLJBGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N3Si/c1-30(2)26-33-28-42-37-21-13-12-20-36(37)38-25-24-32-16-10-11-19-35(32)44-46(31(3)27-41(38)45(42)29-43(33)48(4,5)6)39-22-14-15-23-40(39)47(44)34-17-8-7-9-18-34/h7-23,28-30,38,41H,3,24-27H2,1-2,4-6H3/q+2.
What are the key properties of trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane?
trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane has a molecular weight of 645.97 g/mol, XLogP of 9.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-methylidene-30-(2-methylpropyl)-11-phenyl-4-aza-11,33-diazoniaheptacyclo[19.12.0.04,12.05,10.013,18.022,27.028,33]tritriaconta-5,7,9,11,13,15,17,22,24,26,28(33),29,31-tridecaen-31-yl]silane is sourced from PubChem (CID 174101296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).