1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite)

C58H108N2O4S2 — CID 157061863

IUPAC1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite)
SMILESC.C.C.C.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CS(C)(C)ON=O.CS(C)(C)ON=O.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/2C13H28.C12H10.C10H8.2C3H9NO2S.4CH4/c2*1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;2*1-7(2,3)6-4-5;;;;/h2*3-13H2,1-2H3;1-10H;1-8H;2*1-3H3;4*1H4
InChIKeyABKPCNSSBUJMCC-UHFFFAOYSA-N
MW961.65 g/mol
LogP21.96
Rot. Bonds25

About 1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite)

1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite) (PubChem CID 157061863) has the molecular formula C58H108N2O4S2 and a molecular weight of 961.65 g/mol. Its IUPAC name is 1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite).

Molecular Properties

Compound Name1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite)
PubChem CID157061863
Molecular FormulaC58H108N2O4S2
Molecular Weight961.65 g/mol
Exact Mass960.78
IUPAC Name1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite)
SMILESC.C.C.C.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CS(C)(C)ON=O.CS(C)(C)ON=O.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/2C13H28.C12H10.C10H8.2C3H9NO2S.4CH4/c2*1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;2*1-7(2,3)6-4-5;;;;/h2*3-13H2,1-2H3;1-10H;1-8H;2*1-3H3;4*1H4
InChIKeyABKPCNSSBUJMCC-UHFFFAOYSA-N
XLogP21.96
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.65
LogP ≤ 521.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite)?
The IUPAC name of 1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite) (CID 157061863) is 1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite).
What is the SMILES notation for 1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite)?
The canonical SMILES for 1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite) is C.C.C.C.CCCCCCCCCCCCC.CCCCCCCCCCCCC.CS(C)(C)ON=O.CS(C)(C)ON=O.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.
What is the InChIKey of 1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite)?
The InChIKey is ABKPCNSSBUJMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H28.C12H10.C10H8.2C3H9NO2S.4CH4/c2*1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;2*1-7(2,3)6-4-5;;;;/h2*3-13H2,1-2H3;1-10H;1-8H;2*1-3H3;4*1H4.
What are the key properties of 1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite)?
1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite) has a molecular weight of 961.65 g/mol, XLogP of 21.96, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;methane;naphthalene;bis(tridecane);bis((trimethyl-λ4-sulfanyl) nitrite) is sourced from PubChem (CID 157061863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).