1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione

C46H58FN3O4 — CID 18970674

IUPAC1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione
SMILESCCCCCCCCNc1c(F)c2c(c(Nc3c(C(C)C)cccc3C(C)C)c1Nc1c(C(C)C)cccc1C(C)C)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C46H58FN3O4/c1-10-11-12-13-14-15-24-48-43-39(47)37-38(46(54)36-34(52)23-22-33(51)35(36)45(37)53)42(49-40-29(25(2)3)18-16-19-30(40)26(4)5)44(43)50-41-31(27(6)7)20-17-21-32(41)28(8)9/h16-23,25-28,48-52H,10-15,24H2,1-9H3
InChIKeyITMZFYYJDCQWBO-UHFFFAOYSA-N
MW735.99 g/mol
LogP12.77
Rot. Bonds16

About 1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione

1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione (PubChem CID 18970674) has the molecular formula C46H58FN3O4 and a molecular weight of 735.99 g/mol. Its IUPAC name is 1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione
PubChem CID18970674
Molecular FormulaC46H58FN3O4
Molecular Weight735.99 g/mol
Exact Mass735.44
IUPAC Name1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione
SMILESCCCCCCCCNc1c(F)c2c(c(Nc3c(C(C)C)cccc3C(C)C)c1Nc1c(C(C)C)cccc1C(C)C)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C46H58FN3O4/c1-10-11-12-13-14-15-24-48-43-39(47)37-38(46(54)36-34(52)23-22-33(51)35(36)45(37)53)42(49-40-29(25(2)3)18-16-19-30(40)26(4)5)44(43)50-41-31(27(6)7)20-17-21-32(41)28(8)9/h16-23,25-28,48-52H,10-15,24H2,1-9H3
InChIKeyITMZFYYJDCQWBO-UHFFFAOYSA-N
XLogP12.77
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.99
LogP ≤ 512.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[2,6-bis(2-methylpropyl)-N-propylanilino]-3-(butylamino)-4-fluoro-5,8-dihydroxyanthracene-9,10-dione
CID 18970750
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1,4-difluoro-5,8-dihydroxy-2,3-bis(octylsulfanyl)anthracene-9,10-dione
CID 18970720
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 59229103
2-butoxy-3-(2-chloro-6-methylanilino)-1,4-difluoro-5,8-dihydroxyanthracene-9,10-dione
CID 18970561
2,3-bis(octylamino)phenol
CID 67224440
2-hydroxy-N-pentyl-3-propan-2-ylbenzamide
CID 70943726
1-amino-2-bromo-4,8-dihydroxy-5-(octylamino)anthracene-9,10-dione
CID 90068729
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
N-pentyl-2-propan-2-ylaniline
CID 29268175
2,6-diethyl-N-octylaniline
CID 63491055

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione?
The IUPAC name of 1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione (CID 18970674) is 1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione?
The canonical SMILES for 1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione is CCCCCCCCNc1c(F)c2c(c(Nc3c(C(C)C)cccc3C(C)C)c1Nc1c(C(C)C)cccc1C(C)C)C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione?
The InChIKey is ITMZFYYJDCQWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58FN3O4/c1-10-11-12-13-14-15-24-48-43-39(47)37-38(46(54)36-34(52)23-22-33(51)35(36)45(37)53)42(49-40-29(25(2)3)18-16-19-30(40)26(4)5)44(43)50-41-31(27(6)7)20-17-21-32(41)28(8)9/h16-23,25-28,48-52H,10-15,24H2,1-9H3.
What are the key properties of 1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione?
1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione has a molecular weight of 735.99 g/mol, XLogP of 12.77, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[2,6-di(propan-2-yl)anilino]-4-fluoro-5,8-dihydroxy-3-(octylamino)anthracene-9,10-dione is sourced from PubChem (CID 18970674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).