deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen

C38H35Cl4F3O3S — CID 160525813

IUPACdeca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen
SMILESC#CC#CC#CC#CC#C.CC#Cc1ccc2c(Cl)c(C#CC)ccc2c1Cl.Cc1ccc2c(Cl)c(OS(=O)(=O)C(F)(F)F)ccc2c1Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C16H10Cl2.C12H7Cl2F3O3S.C10H2.8H2/c1-3-5-11-7-9-14-13(15(11)17)10-8-12(6-4-2)16(14)18;1-6-2-3-8-7(10(6)13)4-5-9(11(8)14)20-21(18,19)12(15,16)17;1-3-5-7-9-10-8-6-4-2;;;;;;;;/h7-10H,1-2H3;2-5H,1H3;1-2H;8*1H
InChIKeyQUWJMSDVNOYILW-UHFFFAOYSA-N
MW770.57 g/mol
LogP11.80
Rot. Bonds2

About deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen

deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen (PubChem CID 160525813) has the molecular formula C38H35Cl4F3O3S and a molecular weight of 770.57 g/mol. Its IUPAC name is deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen.

Molecular Properties

Compound Namedeca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen
PubChem CID160525813
Molecular FormulaC38H35Cl4F3O3S
Molecular Weight770.57 g/mol
Exact Mass768.10
IUPAC Namedeca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen
SMILESC#CC#CC#CC#CC#C.CC#Cc1ccc2c(Cl)c(C#CC)ccc2c1Cl.Cc1ccc2c(Cl)c(OS(=O)(=O)C(F)(F)F)ccc2c1Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C16H10Cl2.C12H7Cl2F3O3S.C10H2.8H2/c1-3-5-11-7-9-14-13(15(11)17)10-8-12(6-4-2)16(14)18;1-6-2-3-8-7(10(6)13)4-5-9(11(8)14)20-21(18,19)12(15,16)17;1-3-5-7-9-10-8-6-4-2;;;;;;;;/h7-10H,1-2H3;2-5H,1H3;1-2H;8*1H
InChIKeyQUWJMSDVNOYILW-UHFFFAOYSA-N
XLogP11.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.57
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen?
The IUPAC name of deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen (CID 160525813) is deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen.
What is the SMILES notation for deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen?
The canonical SMILES for deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen is C#CC#CC#CC#CC#C.CC#Cc1ccc2c(Cl)c(C#CC)ccc2c1Cl.Cc1ccc2c(Cl)c(OS(=O)(=O)C(F)(F)F)ccc2c1Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen?
The InChIKey is QUWJMSDVNOYILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2.C12H7Cl2F3O3S.C10H2.8H2/c1-3-5-11-7-9-14-13(15(11)17)10-8-12(6-4-2)16(14)18;1-6-2-3-8-7(10(6)13)4-5-9(11(8)14)20-21(18,19)12(15,16)17;1-3-5-7-9-10-8-6-4-2;;;;;;;;/h7-10H,1-2H3;2-5H,1H3;1-2H;8*1H.
What are the key properties of deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen?
deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen has a molecular weight of 770.57 g/mol, XLogP of 11.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deca-1,3,5,7,9-pentayne;1,5-dichloro-2,6-bis(prop-1-ynyl)naphthalene;(1,5-dichloro-6-methylnaphthalen-2-yl) trifluoromethanesulfonate;molecular hydrogen is sourced from PubChem (CID 160525813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).