[27-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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

C50H52N2Si+2 — CID 174099741

IUPAC[27-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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-c3ccc(-c4ccccc4-c4ccccc4)c[n+]31)c1ccccc1-c1cc(CC3CCCC3)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C50H52N2Si/c1-35-30-48-46(44-24-14-15-25-45(44)49-32-40(31-36-16-8-9-17-36)50(34-52(48)49)53(2,3)4)28-26-38-20-10-11-23-43(38)47-29-27-39(33-51(35)47)42-22-13-12-21-41(42)37-18-6-5-7-19-37/h5-7,10-15,18-25,27,29,32-34,36,46,48H,1,8-9,16-17,26,28,30-31H2,2-4H3/q+2
InChIKeyHSNZAYWGTVTJAD-UHFFFAOYSA-N
MW709.07 g/mol
LogP11.35
Rot. Bonds5

About [27-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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 174099741) has the molecular formula C50H52N2Si+2 and a molecular weight of 709.07 g/mol. Its IUPAC name is [27-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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 CID174099741
Molecular FormulaC50H52N2Si+2
Molecular Weight709.07 g/mol
Exact Mass708.39
IUPAC Name[27-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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-c3ccc(-c4ccccc4-c4ccccc4)c[n+]31)c1ccccc1-c1cc(CC3CCCC3)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C50H52N2Si/c1-35-30-48-46(44-24-14-15-25-45(44)49-32-40(31-36-16-8-9-17-36)50(34-52(48)49)53(2,3)4)28-26-38-20-10-11-23-43(38)47-29-27-39(33-51(35)47)42-22-13-12-21-41(42)37-18-6-5-7-19-37/h5-7,10-15,18-25,27,29,32-34,36,46,48H,1,8-9,16-17,26,28,30-31H2,2-4H3/q+2
InChIKeyHSNZAYWGTVTJAD-UHFFFAOYSA-N
XLogP11.35
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.07
LogP ≤ 511.35
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-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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 174099741) is [27-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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-c3ccc(-c4ccccc4-c4ccccc4)c[n+]31)c1ccccc1-c1cc(CC3CCCC3)c([Si](C)(C)C)c[n+]12.
What is the InChIKey of [27-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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 HSNZAYWGTVTJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N2Si/c1-35-30-48-46(44-24-14-15-25-45(44)49-32-40(31-36-16-8-9-17-36)50(34-52(48)49)53(2,3)4)28-26-38-20-10-11-23-43(38)47-29-27-39(33-51(35)47)42-22-13-12-21-41(42)37-18-6-5-7-19-37/h5-7,10-15,18-25,27,29,32-34,36,46,48H,1,8-9,16-17,26,28,30-31H2,2-4H3/q+2.
What are the key properties of [27-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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 709.07 g/mol, XLogP of 11.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [27-(cyclopentylmethyl)-3-methylidene-6-(2-phenylphenyl)-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 174099741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).