1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane

C32H36N4O8S4Si — CID 100926262

IUPAC1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[Si]23N(S(=O)(=O)c2ccc(C)cc2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H36N4O8S4Si/c1-25-5-13-29(14-6-25)45(37,38)33-21-22-34(46(39,40)30-15-7-26(2)8-16-30)49(33)35(47(41,42)31-17-9-27(3)10-18-31)23-24-36(49)48(43,44)32-19-11-28(4)12-20-32/h5-20H,21-24H2,1-4H3
InChIKeyZRXTWEBQHJQFAY-UHFFFAOYSA-N
MW761.01 g/mol
LogP3.45
Rot. Bonds8

About 1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane

1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane (PubChem CID 100926262) has the molecular formula C32H36N4O8S4Si and a molecular weight of 761.01 g/mol. Its IUPAC name is 1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane.

Molecular Properties

Compound Name1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane
PubChem CID100926262
Molecular FormulaC32H36N4O8S4Si
Molecular Weight761.01 g/mol
Exact Mass760.12
IUPAC Name1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[Si]23N(S(=O)(=O)c2ccc(C)cc2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H36N4O8S4Si/c1-25-5-13-29(14-6-25)45(37,38)33-21-22-34(46(39,40)30-15-7-26(2)8-16-30)49(33)35(47(41,42)31-17-9-27(3)10-18-31)23-24-36(49)48(43,44)32-19-11-28(4)12-20-32/h5-20H,21-24H2,1-4H3
InChIKeyZRXTWEBQHJQFAY-UHFFFAOYSA-N
XLogP3.45
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.01
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439

Frequently Asked Questions

What is the IUPAC name of 1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane?
The IUPAC name of 1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane (CID 100926262) is 1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane.
What is the SMILES notation for 1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane?
The canonical SMILES for 1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[Si]23N(S(=O)(=O)c2ccc(C)cc2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane?
The InChIKey is ZRXTWEBQHJQFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O8S4Si/c1-25-5-13-29(14-6-25)45(37,38)33-21-22-34(46(39,40)30-15-7-26(2)8-16-30)49(33)35(47(41,42)31-17-9-27(3)10-18-31)23-24-36(49)48(43,44)32-19-11-28(4)12-20-32/h5-20H,21-24H2,1-4H3.
What are the key properties of 1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane?
1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane has a molecular weight of 761.01 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane is sourced from PubChem (CID 100926262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).