4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline

C44H35NO2 — CID 154971777

IUPAC4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline
SMILESCCCCc1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3c2Oc2cc4ccccc4cc2O3)cc1
InChIInChI=1S/C44H35NO2/c1-2-3-12-31-19-21-33(22-20-31)40-27-36(30-43-44(40)47-42-29-35-14-11-10-13-34(35)28-41(42)46-43)32-23-25-39(26-24-32)45(37-15-6-4-7-16-37)38-17-8-5-9-18-38/h4-11,13-30H,2-3,12H2,1H3
InChIKeyHVQDUQRYWQKTOQ-UHFFFAOYSA-N
MW609.77 g/mol
LogP12.88
Rot. Bonds8

About 4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline

4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline (PubChem CID 154971777) has the molecular formula C44H35NO2 and a molecular weight of 609.77 g/mol. Its IUPAC name is 4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline
PubChem CID154971777
Molecular FormulaC44H35NO2
Molecular Weight609.77 g/mol
Exact Mass609.27
IUPAC Name4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline
SMILESCCCCc1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3c2Oc2cc4ccccc4cc2O3)cc1
InChIInChI=1S/C44H35NO2/c1-2-3-12-31-19-21-33(22-20-31)40-27-36(30-43-44(40)47-42-29-35-14-11-10-13-34(35)28-41(42)46-43)32-23-25-39(26-24-32)45(37-15-6-4-7-16-37)38-17-8-5-9-18-38/h4-11,13-30H,2-3,12H2,1H3
InChIKeyHVQDUQRYWQKTOQ-UHFFFAOYSA-N
XLogP12.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
N-[4-[4-(N-[4-(4-butylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 134376558
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-octadecyl-N,N-diphenylaniline
CID 162035815
N-[4-[4-(4-butyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 147833739
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
N-[4-[3,5-bis[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]phenyl]phenyl]-3-butyl-N-(3-butylphenyl)aniline
CID 18346375
N-(4-butylphenyl)-3-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 134423688
4-N-(4-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163976726
13,15-dibutyl-11,14,17-trioxatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,12,15-heptaene
CID 12061879

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline (CID 154971777) is 4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline is CCCCc1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc3c2Oc2cc4ccccc4cc2O3)cc1.
What is the InChIKey of 4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline?
The InChIKey is HVQDUQRYWQKTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35NO2/c1-2-3-12-31-19-21-33(22-20-31)40-27-36(30-43-44(40)47-42-29-35-14-11-10-13-34(35)28-41(42)46-43)32-23-25-39(26-24-32)45(37-15-6-4-7-16-37)38-17-8-5-9-18-38/h4-11,13-30H,2-3,12H2,1H3.
What are the key properties of 4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline?
4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline has a molecular weight of 609.77 g/mol, XLogP of 12.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butylphenyl)benzo[b]oxanthren-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 154971777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).