4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline

C48H35N — CID 58731426

IUPAC4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline
SMILESC=Cc1ccc(-c2ccc3c4c(ccc(-c5ccc(N(C)C)cc5)c24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C48H35N/c1-4-31-19-21-32(22-20-31)37-27-29-41-46-42(30-28-38(45(37)46)33-23-25-36(26-24-33)49(2)3)48-44(35-15-9-6-10-16-35)40-18-12-11-17-39(40)43(47(41)48)34-13-7-5-8-14-34/h4-30H,1H2,2-3H3
InChIKeyAEFAGXHMDRPMEN-UHFFFAOYSA-N
MW625.82 g/mol
LogP13.02
Rot. Bonds6

About 4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline

4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline (PubChem CID 58731426) has the molecular formula C48H35N and a molecular weight of 625.82 g/mol. Its IUPAC name is 4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline
PubChem CID58731426
Molecular FormulaC48H35N
Molecular Weight625.82 g/mol
Exact Mass625.28
IUPAC Name4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline
SMILESC=Cc1ccc(-c2ccc3c4c(ccc(-c5ccc(N(C)C)cc5)c24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C48H35N/c1-4-31-19-21-32(22-20-31)37-27-29-41-46-42(30-28-38(45(37)46)33-23-25-36(26-24-33)49(2)3)48-44(35-15-9-6-10-16-35)40-18-12-11-17-39(40)43(47(41)48)34-13-7-5-8-14-34/h4-30H,1H2,2-3H3
InChIKeyAEFAGXHMDRPMEN-UHFFFAOYSA-N
XLogP13.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline (CID 58731426) is 4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline is C=Cc1ccc(-c2ccc3c4c(ccc(-c5ccc(N(C)C)cc5)c24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of 4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline?
The InChIKey is AEFAGXHMDRPMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N/c1-4-31-19-21-32(22-20-31)37-27-29-41-46-42(30-28-38(45(37)46)33-23-25-36(26-24-33)49(2)3)48-44(35-15-9-6-10-16-35)40-18-12-11-17-39(40)43(47(41)48)34-13-7-5-8-14-34/h4-30H,1H2,2-3H3.
What are the key properties of 4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline?
4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline has a molecular weight of 625.82 g/mol, XLogP of 13.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethenylphenyl)-7,12-diphenylbenzo[k]fluoranthen-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 58731426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).