4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane

C38H46N7P — CID 153394351

IUPAC4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane
SMILESCC.Cc1nc(C2=CC=CCC2)nc(-c2cccc(P(C)C)c2)n1.Cc1nc(C2=CCCC=C2)nc(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C18H20N4.C18H20N3P.C2H6/c1-13-19-17(14-7-5-4-6-8-14)21-18(20-13)15-9-11-16(12-10-15)22(2)3;1-13-19-17(14-8-5-4-6-9-14)21-18(20-13)15-10-7-11-16(12-15)22(2)3;1-2/h5,7-12H,4,6H2,1-3H3;4-5,7-8,10-12H,6,9H2,1-3H3;1-2H3
InChIKeyFBZQTWZIKMNTPJ-UHFFFAOYSA-N
MW631.81 g/mol
LogP8.62
Rot. Bonds6

About 4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane

4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane (PubChem CID 153394351) has the molecular formula C38H46N7P and a molecular weight of 631.81 g/mol. Its IUPAC name is 4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane.

Molecular Properties

Compound Name4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane
PubChem CID153394351
Molecular FormulaC38H46N7P
Molecular Weight631.81 g/mol
Exact Mass631.36
IUPAC Name4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane
SMILESCC.Cc1nc(C2=CC=CCC2)nc(-c2cccc(P(C)C)c2)n1.Cc1nc(C2=CCCC=C2)nc(-c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C18H20N4.C18H20N3P.C2H6/c1-13-19-17(14-7-5-4-6-8-14)21-18(20-13)15-9-11-16(12-10-15)22(2)3;1-13-19-17(14-8-5-4-6-9-14)21-18(20-13)15-10-7-11-16(12-15)22(2)3;1-2/h5,7-12H,4,6H2,1-3H3;4-5,7-8,10-12H,6,9H2,1-3H3;1-2H3
InChIKeyFBZQTWZIKMNTPJ-UHFFFAOYSA-N
XLogP8.62
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.81
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane?
The IUPAC name of 4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane (CID 153394351) is 4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane.
What is the SMILES notation for 4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane?
The canonical SMILES for 4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane is CC.Cc1nc(C2=CC=CCC2)nc(-c2cccc(P(C)C)c2)n1.Cc1nc(C2=CCCC=C2)nc(-c2ccc(N(C)C)cc2)n1.
What is the InChIKey of 4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane?
The InChIKey is FBZQTWZIKMNTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4.C18H20N3P.C2H6/c1-13-19-17(14-7-5-4-6-8-14)21-18(20-13)15-9-11-16(12-10-15)22(2)3;1-13-19-17(14-8-5-4-6-9-14)21-18(20-13)15-10-7-11-16(12-15)22(2)3;1-2/h5,7-12H,4,6H2,1-3H3;4-5,7-8,10-12H,6,9H2,1-3H3;1-2H3.
What are the key properties of 4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane?
4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane has a molecular weight of 631.81 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexa-1,5-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)-N,N-dimethylaniline;[3-(4-cyclohexa-1,3-dien-1-yl-6-methyl-1,3,5-triazin-2-yl)phenyl]-dimethylphosphane;ethane is sourced from PubChem (CID 153394351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).