[2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium

C46H86NS2Si6Sn+ — CID 16717321

IUPAC[2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium
SMILESCC(C)c1cc(C(C)C)c([Sn+](CC(C#N)=C(S)S)c2c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)cc2C([Si](C)(C)C)[Si](C)(C)C)c(C(C)C)c1
InChIInChI=1S/C27H59Si6.C15H23.C4H4NS2.Sn/c1-28(2,3)25(29(4,5)6)22-19-23(26(30(7,8)9)31(10,11)12)21-24(20-22)27(32(13,14)15)33(16,17)18;1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6;1-3(2-5)4(6)7;/h19-20,25-27H,1-18H3;7-8,10-12H,1-6H3;6-7H,1H2;/q;;;+1
InChIKeyPGJXLWMDJFBJDQ-UHFFFAOYSA-N
MW1004.56 g/mol
LogP14.78
Rot. Bonds16

About [2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium

[2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium (PubChem CID 16717321) has the molecular formula C46H86NS2Si6Sn+ and a molecular weight of 1004.56 g/mol. Its IUPAC name is [2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium.

Molecular Properties

Compound Name[2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium
PubChem CID16717321
Molecular FormulaC46H86NS2Si6Sn+
Molecular Weight1004.56 g/mol
Exact Mass1004.38
IUPAC Name[2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium
SMILESCC(C)c1cc(C(C)C)c([Sn+](CC(C#N)=C(S)S)c2c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)cc2C([Si](C)(C)C)[Si](C)(C)C)c(C(C)C)c1
InChIInChI=1S/C27H59Si6.C15H23.C4H4NS2.Sn/c1-28(2,3)25(29(4,5)6)22-19-23(26(30(7,8)9)31(10,11)12)21-24(20-22)27(32(13,14)15)33(16,17)18;1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6;1-3(2-5)4(6)7;/h19-20,25-27H,1-18H3;7-8,10-12H,1-6H3;6-7H,1H2;/q;;;+1
InChIKeyPGJXLWMDJFBJDQ-UHFFFAOYSA-N
XLogP14.78
TPSA23.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.56
LogP ≤ 514.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium?
The IUPAC name of [2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium (CID 16717321) is [2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium.
What is the SMILES notation for [2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium?
The canonical SMILES for [2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium is CC(C)c1cc(C(C)C)c([Sn+](CC(C#N)=C(S)S)c2c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)cc2C([Si](C)(C)C)[Si](C)(C)C)c(C(C)C)c1.
What is the InChIKey of [2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium?
The InChIKey is PGJXLWMDJFBJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H59Si6.C15H23.C4H4NS2.Sn/c1-28(2,3)25(29(4,5)6)22-19-23(26(30(7,8)9)31(10,11)12)21-24(20-22)27(32(13,14)15)33(16,17)18;1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6;1-3(2-5)4(6)7;/h19-20,25-27H,1-18H3;7-8,10-12H,1-6H3;6-7H,1H2;/q;;;+1.
What are the key properties of [2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium?
[2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium has a molecular weight of 1004.56 g/mol, XLogP of 14.78, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-3,3-bis(sulfanyl)prop-2-enyl]-[2,4,6-tri(propan-2-yl)phenyl]-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]stannanylium is sourced from PubChem (CID 16717321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).