[27-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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

C43H48N2Si+2 — CID 174099002

IUPAC[27-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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=C1C[n+]2cc(-c3ccccc3)ccc2-c2ccccc2CCC2c3ccccc3-c3cc(CC(C)(C)C)c([Si](C)(C)C)c[n+]3C12
InChIInChI=1S/C43H48N2Si/c1-30-27-44-28-33(31-15-9-8-10-16-31)22-24-39(44)35-18-12-11-17-32(35)21-23-38-36-19-13-14-20-37(36)40-25-34(26-43(2,3)4)41(46(5,6)7)29-45(40)42(30)38/h8-20,22,24-25,28-29,38,42H,1,21,23,26-27H2,2-7H3/q+2
InChIKeyPPAIROXFQVKGKR-UHFFFAOYSA-N
MW620.96 g/mol
LogP9.24
Rot. Bonds3

About [27-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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 174099002) has the molecular formula C43H48N2Si+2 and a molecular weight of 620.96 g/mol. Its IUPAC name is [27-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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 CID174099002
Molecular FormulaC43H48N2Si+2
Molecular Weight620.96 g/mol
Exact Mass620.36
IUPAC Name[27-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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=C1C[n+]2cc(-c3ccccc3)ccc2-c2ccccc2CCC2c3ccccc3-c3cc(CC(C)(C)C)c([Si](C)(C)C)c[n+]3C12
InChIInChI=1S/C43H48N2Si/c1-30-27-44-28-33(31-15-9-8-10-16-31)22-24-39(44)35-18-12-11-17-32(35)21-23-38-36-19-13-14-20-37(36)40-25-34(26-43(2,3)4)41(46(5,6)7)29-45(40)42(30)38/h8-20,22,24-25,28-29,38,42H,1,21,23,26-27H2,2-7H3/q+2
InChIKeyPPAIROXFQVKGKR-UHFFFAOYSA-N
XLogP9.24
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [27-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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 174099002) is [27-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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=C1C[n+]2cc(-c3ccccc3)ccc2-c2ccccc2CCC2c3ccccc3-c3cc(CC(C)(C)C)c([Si](C)(C)C)c[n+]3C12.
What is the InChIKey of [27-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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 PPAIROXFQVKGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2Si/c1-30-27-44-28-33(31-15-9-8-10-16-31)22-24-39(44)35-18-12-11-17-32(35)21-23-38-36-19-13-14-20-37(36)40-25-34(26-43(2,3)4)41(46(5,6)7)29-45(40)42(30)38/h8-20,22,24-25,28-29,38,42H,1,21,23,26-27H2,2-7H3/q+2.
What are the key properties of [27-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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 620.96 g/mol, XLogP of 9.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [27-(2,2-dimethylpropyl)-2-methylidene-6-phenyl-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 174099002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).