[8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane

C28H31NOSSi — CID 172520343

IUPAC[8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane
SMILESCc1sc2c(nc(-c3cc(C(C)(C)C)c4ccccc4c3)c3cc([Si](C)(C)C)oc32)c1C
InChIInChI=1S/C28H31NOSSi/c1-16-17(2)31-27-24(16)29-25(21-15-23(30-26(21)27)32(6,7)8)19-13-18-11-9-10-12-20(18)22(14-19)28(3,4)5/h9-15H,1-8H3
InChIKeyWFIAKBTVGMDZPT-UHFFFAOYSA-N
MW457.72 g/mol
LogP8.32
Rot. Bonds2

About [8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane

[8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane (PubChem CID 172520343) has the molecular formula C28H31NOSSi and a molecular weight of 457.72 g/mol. Its IUPAC name is [8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane.

Molecular Properties

Compound Name[8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane
PubChem CID172520343
Molecular FormulaC28H31NOSSi
Molecular Weight457.72 g/mol
Exact Mass457.19
IUPAC Name[8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane
SMILESCc1sc2c(nc(-c3cc(C(C)(C)C)c4ccccc4c3)c3cc([Si](C)(C)C)oc32)c1C
InChIInChI=1S/C28H31NOSSi/c1-16-17(2)31-27-24(16)29-25(21-15-23(30-26(21)27)32(6,7)8)19-13-18-11-9-10-12-20(18)22(14-19)28(3,4)5/h9-15H,1-8H3
InChIKeyWFIAKBTVGMDZPT-UHFFFAOYSA-N
XLogP8.32
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.72
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane with MolForge

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Related Compounds

7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
8-(4-tert-butylnaphthalen-2-yl)-4,11-dimethyl-3,12-dioxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene
CID 172520345
6-(4-tert-butylnaphthalen-2-yl)-3-fluoro-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 177073361
4-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylfuro[3,2-c]quinoline
CID 166570041
4-(4-tert-butylnaphthalen-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine
CID 163493015
7-(4-tert-butylnaphthalen-2-yl)-2-iodo-3-methylfuro[2,3-c]pyridine
CID 170660648
6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545618
7-(4-tert-butylnaphthalen-2-yl)-2-iodofuro[2,3-c]pyridine
CID 170660676
6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline
CID 167354335
[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-methyl-diphenylsilane
CID 170566810
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)furo[2,3-c]pyridine
CID 171718566
4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347

Frequently Asked Questions

What is the IUPAC name of [8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane?
The IUPAC name of [8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane (CID 172520343) is [8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane.
What is the SMILES notation for [8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane?
The canonical SMILES for [8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane is Cc1sc2c(nc(-c3cc(C(C)(C)C)c4ccccc4c3)c3cc([Si](C)(C)C)oc32)c1C.
What is the InChIKey of [8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane?
The InChIKey is WFIAKBTVGMDZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NOSSi/c1-16-17(2)31-27-24(16)29-25(21-15-23(30-26(21)27)32(6,7)8)19-13-18-11-9-10-12-20(18)22(14-19)28(3,4)5/h9-15H,1-8H3.
What are the key properties of [8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane?
[8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane has a molecular weight of 457.72 g/mol, XLogP of 8.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-tert-butylnaphthalen-2-yl)-4,5-dimethyl-12-oxa-3-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]-trimethylsilane is sourced from PubChem (CID 172520343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).