1,4-bis(N-butylanilino)anthracene-9,10-dione

C34H34N2O2 — CID 71392978

IUPAC1,4-bis(N-butylanilino)anthracene-9,10-dione
SMILESCCCCN(c1ccccc1)c1ccc(N(CCCC)c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H34N2O2/c1-3-5-23-35(25-15-9-7-10-16-25)29-21-22-30(36(24-6-4-2)26-17-11-8-12-18-26)32-31(29)33(37)27-19-13-14-20-28(27)34(32)38/h7-22H,3-6,23-24H2,1-2H3
InChIKeyJCMXDZWTUHILJC-UHFFFAOYSA-N
MW502.66 g/mol
LogP8.34
Rot. Bonds10

About 1,4-bis(N-butylanilino)anthracene-9,10-dione

1,4-bis(N-butylanilino)anthracene-9,10-dione (PubChem CID 71392978) has the molecular formula C34H34N2O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 1,4-bis(N-butylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(N-butylanilino)anthracene-9,10-dione
PubChem CID71392978
Molecular FormulaC34H34N2O2
Molecular Weight502.66 g/mol
Exact Mass502.26
IUPAC Name1,4-bis(N-butylanilino)anthracene-9,10-dione
SMILESCCCCN(c1ccccc1)c1ccc(N(CCCC)c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C34H34N2O2/c1-3-5-23-35(25-15-9-7-10-16-25)29-21-22-30(36(24-6-4-2)26-17-11-8-12-18-26)32-31(29)33(37)27-19-13-14-20-28(27)34(32)38/h7-22H,3-6,23-24H2,1-2H3
InChIKeyJCMXDZWTUHILJC-UHFFFAOYSA-N
XLogP8.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-phenylaniline;hydrobromide
CID 70419495
(1S)-1-[2-(N-butylanilino)phenyl]propan-1-ol
CID 103960207
1,4-bis(N-methylanilino)anthracene-9,10-dione
CID 101406322
2-(N-butylanilino)benzoic acid
CID 64586364
2-(N-butylanilino)benzaldehyde
CID 64585010
N-butyl-2,4-difluoro-N-phenylaniline
CID 68652325
2-(N-butylanilino)-5-methylbenzoic acid
CID 64586948
butane;N-octyl-N-phenylaniline
CID 175431375
1-[4-(N-butylanilino)-3-chlorophenyl]ethanone
CID 64584427
4-[(1R)-1-aminoethyl]-N-butyl-2-fluoro-N-phenylaniline
CID 64585981
1-[2-(N-butylanilino)-5-fluorophenyl]ethanone
CID 64584619
1-(dipentylamino)anthracene-9,10-dione
CID 70291028

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(N-butylanilino)anthracene-9,10-dione?
The IUPAC name of 1,4-bis(N-butylanilino)anthracene-9,10-dione (CID 71392978) is 1,4-bis(N-butylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(N-butylanilino)anthracene-9,10-dione?
The canonical SMILES for 1,4-bis(N-butylanilino)anthracene-9,10-dione is CCCCN(c1ccccc1)c1ccc(N(CCCC)c2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-bis(N-butylanilino)anthracene-9,10-dione?
The InChIKey is JCMXDZWTUHILJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O2/c1-3-5-23-35(25-15-9-7-10-16-25)29-21-22-30(36(24-6-4-2)26-17-11-8-12-18-26)32-31(29)33(37)27-19-13-14-20-28(27)34(32)38/h7-22H,3-6,23-24H2,1-2H3.
What are the key properties of 1,4-bis(N-butylanilino)anthracene-9,10-dione?
1,4-bis(N-butylanilino)anthracene-9,10-dione has a molecular weight of 502.66 g/mol, XLogP of 8.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(N-butylanilino)anthracene-9,10-dione is sourced from PubChem (CID 71392978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).