[27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane

C47H58N2Si2+2 — CID 174099142

IUPAC[27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3ccccc3-c3cc(-c4ccccc4)c([Si](C)(C)C)c[n+]31)c1ccccc1-c1cc(C(C)C(C)(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C47H58N2Si2/c1-32-27-42-39(37-23-17-18-24-38(37)44-28-40(33(2)47(3,4)5)45(31-49(42)44)50(6,7)8)26-25-35-21-15-16-22-36(35)43-29-41(34-19-13-12-14-20-34)46(30-48(32)43)51(9,10)11/h12-24,28-31,33,39,42H,1,25-27H2,2-11H3/q+2
InChIKeyRRWHTSHJHOWCNW-UHFFFAOYSA-N
MW707.17 g/mol
LogP10.65
Rot. Bonds4

About [27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane

[27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane (PubChem CID 174099142) has the molecular formula C47H58N2Si2+2 and a molecular weight of 707.17 g/mol. Its IUPAC name is [27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane.

Molecular Properties

Compound Name[27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane
PubChem CID174099142
Molecular FormulaC47H58N2Si2+2
Molecular Weight707.17 g/mol
Exact Mass706.41
IUPAC Name[27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3ccccc3-c3cc(-c4ccccc4)c([Si](C)(C)C)c[n+]31)c1ccccc1-c1cc(C(C)C(C)(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C47H58N2Si2/c1-32-27-42-39(37-23-17-18-24-38(37)44-28-40(33(2)47(3,4)5)45(31-49(42)44)50(6,7)8)26-25-35-21-15-16-22-36(35)43-29-41(34-19-13-12-14-20-34)46(30-48(32)43)51(9,10)11/h12-24,28-31,33,39,42H,1,25-27H2,2-11H3/q+2
InChIKeyRRWHTSHJHOWCNW-UHFFFAOYSA-N
XLogP10.65
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.17
LogP ≤ 510.65
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 [27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane?
The IUPAC name of [27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane (CID 174099142) is [27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane.
What is the SMILES notation for [27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane?
The canonical SMILES for [27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane is C=C1CC2C(CCc3ccccc3-c3cc(-c4ccccc4)c([Si](C)(C)C)c[n+]31)c1ccccc1-c1cc(C(C)C(C)(C)C)c([Si](C)(C)C)c[n+]12.
What is the InChIKey of [27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane?
The InChIKey is RRWHTSHJHOWCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N2Si2/c1-32-27-42-39(37-23-17-18-24-38(37)44-28-40(33(2)47(3,4)5)45(31-49(42)44)50(6,7)8)26-25-35-21-15-16-22-36(35)43-29-41(34-19-13-12-14-20-34)46(30-48(32)43)51(9,10)11/h12-24,28-31,33,39,42H,1,25-27H2,2-11H3/q+2.
What are the key properties of [27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane?
[27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane has a molecular weight of 707.17 g/mol, XLogP of 10.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [27-(3,3-dimethylbutan-2-yl)-3-methylidene-7-phenyl-6-trimethylsilyl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane is sourced from PubChem (CID 174099142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).