CID 137086436

C50H66S12Si2 — CID 137086436

IUPAC—
SMILESCCCCSC1=C(SCCCC)SC(=C2SC=C(C#CC(C#CC3=CSC(=C4SC(SCCCC)=C(SCCCC)S4)S3)=C(C#C[Si](C(C)C)C(C)C)C#C[Si](C(C)C)C(C)C)S2)S1
InChIInChI=1S/C50H66S12Si2/c1-13-17-27-51-43-44(52-28-18-14-2)60-49(59-43)47-55-33-41(57-47)23-21-39(40(25-31-63(35(5)6)36(7)8)26-32-64(37(9)10)38(11)12)22-24-42-34-56-48(58-42)50-61-45(53-29-19-15-3)46(62-50)54-30-20-16-4/h33-38H,13-20,27-30H2,1-12H3
InChIKeyFZPPWHJNVJNTDX-UHFFFAOYSA-N
MW1108.05 g/mol
LogP20.25
Rot. Bonds20

About CID 137086436

CID 137086436 (PubChem CID 137086436) has the molecular formula C50H66S12Si2 and a molecular weight of 1108.05 g/mol.

Molecular Properties

Compound NameCID 137086436
PubChem CID137086436
Molecular FormulaC50H66S12Si2
Molecular Weight1108.05 g/mol
Exact Mass1106.14
IUPAC Name—
SMILESCCCCSC1=C(SCCCC)SC(=C2SC=C(C#CC(C#CC3=CSC(=C4SC(SCCCC)=C(SCCCC)S4)S3)=C(C#C[Si](C(C)C)C(C)C)C#C[Si](C(C)C)C(C)C)S2)S1
InChIInChI=1S/C50H66S12Si2/c1-13-17-27-51-43-44(52-28-18-14-2)60-49(59-43)47-55-33-41(57-47)23-21-39(40(25-31-63(35(5)6)36(7)8)26-32-64(37(9)10)38(11)12)22-24-42-34-56-48(58-42)50-61-45(53-29-19-15-3)46(62-50)54-30-20-16-4/h33-38H,13-20,27-30H2,1-12H3
InChIKeyFZPPWHJNVJNTDX-UHFFFAOYSA-N
XLogP20.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.05
LogP ≤ 520.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 137086436?
The IUPAC name of CID 137086436 (CID 137086436) is not available.
What is the SMILES notation for CID 137086436?
The canonical SMILES for CID 137086436 is CCCCSC1=C(SCCCC)SC(=C2SC=C(C#CC(C#CC3=CSC(=C4SC(SCCCC)=C(SCCCC)S4)S3)=C(C#C[Si](C(C)C)C(C)C)C#C[Si](C(C)C)C(C)C)S2)S1.
What is the InChIKey of CID 137086436?
The InChIKey is FZPPWHJNVJNTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66S12Si2/c1-13-17-27-51-43-44(52-28-18-14-2)60-49(59-43)47-55-33-41(57-47)23-21-39(40(25-31-63(35(5)6)36(7)8)26-32-64(37(9)10)38(11)12)22-24-42-34-56-48(58-42)50-61-45(53-29-19-15-3)46(62-50)54-30-20-16-4/h33-38H,13-20,27-30H2,1-12H3.
What are the key properties of CID 137086436?
CID 137086436 has a molecular weight of 1108.05 g/mol, XLogP of 20.25, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137086436 is sourced from PubChem (CID 137086436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).