3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol

C29H22Br2N2O4 — CID 161149579

IUPAC3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol
SMILESCc1cc(Br)c2c(c1)C(N=Cc1cccc(O)c1O)(N=Cc1cccc(O)c1O)c1cc(C)cc(Br)c1-2
InChIInChI=1S/C29H22Br2N2O4/c1-15-9-19-25(21(30)11-15)26-20(10-16(2)12-22(26)31)29(19,32-13-17-5-3-7-23(34)27(17)36)33-14-18-6-4-8-24(35)28(18)37/h3-14,34-37H,1-2H3
InChIKeyRNQCTZMXYKJEEM-UHFFFAOYSA-N
MW622.31 g/mol
LogP7.07
Rot. Bonds4

About 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol

3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol (PubChem CID 161149579) has the molecular formula C29H22Br2N2O4 and a molecular weight of 622.31 g/mol. Its IUPAC name is 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol
PubChem CID161149579
Molecular FormulaC29H22Br2N2O4
Molecular Weight622.31 g/mol
Exact Mass619.99
IUPAC Name3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol
SMILESCc1cc(Br)c2c(c1)C(N=Cc1cccc(O)c1O)(N=Cc1cccc(O)c1O)c1cc(C)cc(Br)c1-2
InChIInChI=1S/C29H22Br2N2O4/c1-15-9-19-25(21(30)11-15)26-20(10-16(2)12-22(26)31)29(19,32-13-17-5-3-7-23(34)27(17)36)33-14-18-6-4-8-24(35)28(18)37/h3-14,34-37H,1-2H3
InChIKeyRNQCTZMXYKJEEM-UHFFFAOYSA-N
XLogP7.07
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.31
LogP ≤ 57.07
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]fluoren-9-yl]iminomethyl]benzene-1,2-diol
CID 160540929
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-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol
CID 1377771
3-[(2-amino-4,5-dimethylphenyl)iminomethyl]benzene-1,2-diol
CID 136863722
3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol
CID 137048025
2-bromo-6-[(3,5-dibromo-4-hydroxyphenyl)iminomethyl]-4-methylphenol
CID 4630820
2-bromo-6-[(2-chlorophenyl)iminomethyl]-4-methylphenol
CID 757958
2-bromo-6-[(2,5-dimethylphenyl)iminomethyl]-4-methylphenol
CID 3639370
2-bromo-6-ethenyl-4-methylphenol
CID 177021092
3-[(2,6-diethylphenyl)iminomethyl]benzene-1,2-diol
CID 136753923
2-[(3,5-dimethylphenyl)iminomethyl]phenol
CID 4108135
2-(2-bromo-4,6-dimethylphenoxy)-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]acetamide
CID 135716591

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol (CID 161149579) is 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol is Cc1cc(Br)c2c(c1)C(N=Cc1cccc(O)c1O)(N=Cc1cccc(O)c1O)c1cc(C)cc(Br)c1-2.
What is the InChIKey of 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is RNQCTZMXYKJEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Br2N2O4/c1-15-9-19-25(21(30)11-15)26-20(10-16(2)12-22(26)31)29(19,32-13-17-5-3-7-23(34)27(17)36)33-14-18-6-4-8-24(35)28(18)37/h3-14,34-37H,1-2H3.
What are the key properties of 3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol?
3-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 622.31 g/mol, XLogP of 7.07, 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]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 161149579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).