3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol

C27H18Br2N2O4 — CID 160540929

IUPAC3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol
SMILESOc1cccc(C=NC2(N=Cc3cccc(O)c3O)c3cccc(Br)c3-c3c(Br)cccc32)c1O
InChIInChI=1S/C27H18Br2N2O4/c28-19-9-3-7-17-23(19)24-18(8-4-10-20(24)29)27(17,30-13-15-5-1-11-21(32)25(15)34)31-14-16-6-2-12-22(33)26(16)35/h1-14,32-35H
InChIKeyADNXOKIIWYNFEB-UHFFFAOYSA-N
MW594.26 g/mol
LogP6.45
Rot. Bonds4

About 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol

3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol (PubChem CID 160540929) has the molecular formula C27H18Br2N2O4 and a molecular weight of 594.26 g/mol. Its IUPAC name is 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol
PubChem CID160540929
Molecular FormulaC27H18Br2N2O4
Molecular Weight594.26 g/mol
Exact Mass591.96
IUPAC Name3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol
SMILESOc1cccc(C=NC2(N=Cc3cccc(O)c3O)c3cccc(Br)c3-c3c(Br)cccc32)c1O
InChIInChI=1S/C27H18Br2N2O4/c28-19-9-3-7-17-23(19)24-18(8-4-10-20(24)29)27(17,30-13-15-5-1-11-21(32)25(15)34)31-14-16-6-2-12-22(33)26(16)35/h1-14,32-35H
InChIKeyADNXOKIIWYNFEB-UHFFFAOYSA-N
XLogP6.45
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.26
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol
CID 161149579
3-[[12-[(2,3-dihydroxyphenyl)methylideneamino]-6,18-diiodo-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaenyl]iminomethyl]benzene-1,2-diol
CID 159726863
3-[[2-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]benzene-1,2-diol
CID 1105722
2-bromo-6-[[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]phenol
CID 4564059
3-(2-hydroxyethyliminomethyl)benzene-1,2-diol
CID 135744038
4-bromo-N-[(2,3-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2643270
2-(1-adamantyliminomethyl)-6-fluorophenol
CID 136773229
3-[(2,6-diethylphenyl)iminomethyl]benzene-1,2-diol
CID 136753923
N,N'-bis[(2,3-dihydroxyphenyl)methylideneamino]oxamide
CID 5041852
2-[(2,3-dihydroxyphenyl)methylideneamino]benzonitrile
CID 717751
3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol
CID 137048025
3-[(benzhydrylidenehydrazinylidene)methyl]benzene-1,2-diol
CID 2127680

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol (CID 160540929) is 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol is Oc1cccc(C=NC2(N=Cc3cccc(O)c3O)c3cccc(Br)c3-c3c(Br)cccc32)c1O.
What is the InChIKey of 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is ADNXOKIIWYNFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Br2N2O4/c28-19-9-3-7-17-23(19)24-18(8-4-10-20(24)29)27(17,30-13-15-5-1-11-21(32)25(15)34)31-14-16-6-2-12-22(33)26(16)35/h1-14,32-35H.
What are the key properties of 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol?
3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 594.26 g/mol, XLogP of 6.45, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]fluoren-9-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 160540929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).