5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C30H31N3O3SSi — CID 172506366

IUPAC5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1ccc2c(c1)[Si](C)(C)c1cc(C)cc3c1N2c1sc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C3(C)C
InChIInChI=1S/C30H31N3O3SSi/c1-16-9-10-22-23(12-16)38(7,8)24-13-17(2)11-20-25(24)33(22)28-21(30(20,3)4)15-18(37-28)14-19-26(34)31(5)29(36)32(6)27(19)35/h9-15H,1-8H3
InChIKeyDFBHTCLANZMEBZ-UHFFFAOYSA-N
MW541.75 g/mol
LogP5.04
Rot. Bonds1

About 5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 172506366) has the molecular formula C30H31N3O3SSi and a molecular weight of 541.75 g/mol. Its IUPAC name is 5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID172506366
Molecular FormulaC30H31N3O3SSi
Molecular Weight541.75 g/mol
Exact Mass541.19
IUPAC Name5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1ccc2c(c1)[Si](C)(C)c1cc(C)cc3c1N2c1sc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C3(C)C
InChIInChI=1S/C30H31N3O3SSi/c1-16-9-10-22-23(12-16)38(7,8)24-13-17(2)11-20-25(24)33(22)28-21(30(20,3)4)15-18(37-28)14-19-26(34)31(5)29(36)32(6)27(19)35/h9-15H,1-8H3
InChIKeyDFBHTCLANZMEBZ-UHFFFAOYSA-N
XLogP5.04
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 172506366) is 5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is Cc1ccc2c(c1)[Si](C)(C)c1cc(C)cc3c1N2c1sc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C3(C)C.
What is the InChIKey of 5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DFBHTCLANZMEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3SSi/c1-16-9-10-22-23(12-16)38(7,8)24-13-17(2)11-20-25(24)33(22)28-21(30(20,3)4)15-18(37-28)14-19-26(34)31(5)29(36)32(6)27(19)35/h9-15H,1-8H3.
What are the key properties of 5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 541.75 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7,7,10,13,13,16-hexamethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 172506366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).