4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene

C41H40N2O — CID 144816082

IUPAC4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene
SMILESC=C/C=C\C=C(C)\C=C/c1cc(-c2ccc3oc4ccccc4c3c2)ccc1N.CNc1ccccc1.Cc1ccccc1
InChIInChI=1S/C27H23NO.C7H9N.C7H8/c1-3-4-5-8-19(2)11-12-22-17-20(13-15-25(22)28)21-14-16-27-24(18-21)23-9-6-7-10-26(23)29-27;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7/h3-18H,1,28H2,2H3;2-6,8H,1H3;2-6H,1H3/b5-4-,12-11-,19-8+;;
InChIKeyWFNHBYXMRXAGED-AAEDGANMSA-N
MW576.78 g/mol
LogP11.26
Rot. Bonds6

About 4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene

4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene (PubChem CID 144816082) has the molecular formula C41H40N2O and a molecular weight of 576.78 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene.

Molecular Properties

Compound Name4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene
PubChem CID144816082
Molecular FormulaC41H40N2O
Molecular Weight576.78 g/mol
Exact Mass576.31
IUPAC Name4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene
SMILESC=C/C=C\C=C(C)\C=C/c1cc(-c2ccc3oc4ccccc4c3c2)ccc1N.CNc1ccccc1.Cc1ccccc1
InChIInChI=1S/C27H23NO.C7H9N.C7H8/c1-3-4-5-8-19(2)11-12-22-17-20(13-15-25(22)28)21-14-16-27-24(18-21)23-9-6-7-10-26(23)29-27;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7/h3-18H,1,28H2,2H3;2-6,8H,1H3;2-6H,1H3/b5-4-,12-11-,19-8+;;
InChIKeyWFNHBYXMRXAGED-AAEDGANMSA-N
XLogP11.26
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 511.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline
CID 144816083
N-(3-methylphenyl)-3-phenyldibenzofuran-2-amine
CID 121356816
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[4-(N-(4-dibenzofuran-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 59022088
N-(3-dibenzofuran-2-ylphenyl)-2-phenylaniline
CID 121360316
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]dibenzofuran
CID 144925010
N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene
CID 144990297
3-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964733
3-N-dibenzofuran-2-yl-1-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-N-phenylbenzene-1,3-diamine
CID 145448341
3-(3-methylphenyl)dibenzofuran
CID 70924364
ethane;2-(3-methylphenyl)-8-phenyldibenzofuran
CID 143904784
N-(3-dibenzofuran-2-ylphenyl)-9,9-dimethylfluoren-4-amine
CID 139568225
2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine
CID 146254749

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene?
The IUPAC name of 4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene (CID 144816082) is 4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene.
What is the SMILES notation for 4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene?
The canonical SMILES for 4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene is C=C/C=C\C=C(C)\C=C/c1cc(-c2ccc3oc4ccccc4c3c2)ccc1N.CNc1ccccc1.Cc1ccccc1.
What is the InChIKey of 4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene?
The InChIKey is WFNHBYXMRXAGED-AAEDGANMSA-N. The full InChI is InChI=1S/C27H23NO.C7H9N.C7H8/c1-3-4-5-8-19(2)11-12-22-17-20(13-15-25(22)28)21-14-16-27-24(18-21)23-9-6-7-10-26(23)29-27;1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7/h3-18H,1,28H2,2H3;2-6,8H,1H3;2-6H,1H3/b5-4-,12-11-,19-8+;;.
What are the key properties of 4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene?
4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene has a molecular weight of 576.78 g/mol, XLogP of 11.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-2-yl-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline;N-methylaniline;toluene is sourced from PubChem (CID 144816082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).