2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile

C29H29N3O — CID 15406053

IUPAC2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile
SMILESCOC(CCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)=C(C#N)C#N
InChIInChI=1S/C29H29N3O/c1-33-28(24(22-30)23-31)20-12-5-13-21-32-29(25-14-6-2-7-15-25,26-16-8-3-9-17-26)27-18-10-4-11-19-27/h2-4,6-11,14-19,32H,5,12-13,20-21H2,1H3
InChIKeyYXVQDQCNQROHKK-UHFFFAOYSA-N
MW435.57 g/mol
LogP6.08
Rot. Bonds11

About 2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile

2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile (PubChem CID 15406053) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile
PubChem CID15406053
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile
SMILESCOC(CCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)=C(C#N)C#N
InChIInChI=1S/C29H29N3O/c1-33-28(24(22-30)23-31)20-12-5-13-21-32-29(25-14-6-2-7-15-25,26-16-8-3-9-17-26)27-18-10-4-11-19-27/h2-4,6-11,14-19,32H,5,12-13,20-21H2,1H3
InChIKeyYXVQDQCNQROHKK-UHFFFAOYSA-N
XLogP6.08
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile?
The IUPAC name of 2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile (CID 15406053) is 2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile.
What is the SMILES notation for 2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile?
The canonical SMILES for 2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile is COC(CCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)=C(C#N)C#N.
What is the InChIKey of 2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile?
The InChIKey is YXVQDQCNQROHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O/c1-33-28(24(22-30)23-31)20-12-5-13-21-32-29(25-14-6-2-7-15-25,26-16-8-3-9-17-26)27-18-10-4-11-19-27/h2-4,6-11,14-19,32H,5,12-13,20-21H2,1H3.
What are the key properties of 2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile?
2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile has a molecular weight of 435.57 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methoxy-6-(tritylamino)hexylidene]propanedinitrile is sourced from PubChem (CID 15406053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).