2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline

C40H32N2 — CID 89212483

IUPAC2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc(C=C)cc2)c2ccc(-c3ccc(N(c4ccc(C=C)cc4)c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C40H32N2/c1-3-31-15-23-37(24-16-31)41(35-11-7-5-8-12-35)39-27-19-33(20-28-39)34-21-29-40(30-22-34)42(36-13-9-6-10-14-36)38-25-17-32(4-2)18-26-38/h3-30H,1-2H2/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D
InChIKeyZMKSBYFFLFEYSO-FBOMCFBCSA-N
MW550.77 g/mol
LogP11.58
Rot. Bonds9

About 2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline

2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline (PubChem CID 89212483) has the molecular formula C40H32N2 and a molecular weight of 550.77 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline
PubChem CID89212483
Molecular FormulaC40H32N2
Molecular Weight550.77 g/mol
Exact Mass550.32
IUPAC Name2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc(C=C)cc2)c2ccc(-c3ccc(N(c4ccc(C=C)cc4)c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C40H32N2/c1-3-31-15-23-37(24-16-31)41(35-11-7-5-8-12-35)39-27-19-33(20-28-39)34-21-29-40(30-22-34)42(36-13-9-6-10-14-36)38-25-17-32(4-2)18-26-38/h3-30H,1-2H2/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D
InChIKeyZMKSBYFFLFEYSO-FBOMCFBCSA-N
XLogP11.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline?
The IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline (CID 89212483) is 2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline.
What is the SMILES notation for 2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline?
The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline is [2H]c1c([2H])c([2H])c(N(c2ccc(C=C)cc2)c2ccc(-c3ccc(N(c4ccc(C=C)cc4)c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)cc2)c([2H])c1[2H].
What is the InChIKey of 2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline?
The InChIKey is ZMKSBYFFLFEYSO-FBOMCFBCSA-N. The full InChI is InChI=1S/C40H32N2/c1-3-31-15-23-37(24-16-31)41(35-11-7-5-8-12-35)39-27-19-33(20-28-39)34-21-29-40(30-22-34)42(36-13-9-6-10-14-36)38-25-17-32(4-2)18-26-38/h3-30H,1-2H2/i5D,6D,7D,8D,9D,10D,11D,12D,13D,14D.
What are the key properties of 2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline?
2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline has a molecular weight of 550.77 g/mol, XLogP of 11.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentadeuterio-N-[4-[4-(4-ethenyl-N-(2,3,4,5,6-pentadeuteriophenyl)anilino)phenyl]phenyl]-N-(4-ethenylphenyl)aniline is sourced from PubChem (CID 89212483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).