dichloro(37-isocyanatoheptatriacontyl)silane

C38H75Cl2NOSi — CID 173136579

IUPACdichloro(37-isocyanatoheptatriacontyl)silane
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[SiH](Cl)Cl
InChIInChI=1S/C38H75Cl2NOSi/c39-43(40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-38-42/h43H,1-37H2
InChIKeyPPCDBRHSMUYGSA-UHFFFAOYSA-N
MW661.02 g/mol
LogP14.67
Rot. Bonds38

About dichloro(37-isocyanatoheptatriacontyl)silane

dichloro(37-isocyanatoheptatriacontyl)silane (PubChem CID 173136579) has the molecular formula C38H75Cl2NOSi and a molecular weight of 661.02 g/mol. Its IUPAC name is dichloro(37-isocyanatoheptatriacontyl)silane.

Molecular Properties

Compound Namedichloro(37-isocyanatoheptatriacontyl)silane
PubChem CID173136579
Molecular FormulaC38H75Cl2NOSi
Molecular Weight661.02 g/mol
Exact Mass659.50
IUPAC Namedichloro(37-isocyanatoheptatriacontyl)silane
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[SiH](Cl)Cl
InChIInChI=1S/C38H75Cl2NOSi/c39-43(40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-38-42/h43H,1-37H2
InChIKeyPPCDBRHSMUYGSA-UHFFFAOYSA-N
XLogP14.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.02
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

dichloro(29-isocyanatononacosyl)silane
CID 173135923
dichloro(15-isocyanatopentadecyl)silane
CID 173135794
dichloro(13-isocyanatotridecyl)silane
CID 173136330
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,15-diisocyanatopentadecane
CID 14454785
1-fluoro-6-isocyanatohexane
CID 83854345
1-chloro-7-isocyanatoheptane
CID 19019022
14-isocyanatotetradecan-1-ol
CID 87683620
1-fluoro-14-isocyanatotetradecane
CID 171060665
9-isocyanatononan-1-ol
CID 87686288
1-fluoro-12-isocyanatododecane
CID 171060670

Frequently Asked Questions

What is the IUPAC name of dichloro(37-isocyanatoheptatriacontyl)silane?
The IUPAC name of dichloro(37-isocyanatoheptatriacontyl)silane (CID 173136579) is dichloro(37-isocyanatoheptatriacontyl)silane.
What is the SMILES notation for dichloro(37-isocyanatoheptatriacontyl)silane?
The canonical SMILES for dichloro(37-isocyanatoheptatriacontyl)silane is O=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[SiH](Cl)Cl.
What is the InChIKey of dichloro(37-isocyanatoheptatriacontyl)silane?
The InChIKey is PPCDBRHSMUYGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75Cl2NOSi/c39-43(40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-38-42/h43H,1-37H2.
What are the key properties of dichloro(37-isocyanatoheptatriacontyl)silane?
dichloro(37-isocyanatoheptatriacontyl)silane has a molecular weight of 661.02 g/mol, XLogP of 14.67, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(37-isocyanatoheptatriacontyl)silane is sourced from PubChem (CID 173136579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).