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

C35H22I2N2O4 — CID 159726863

IUPAC3-[[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
SMILESOc1cccc(C=NC2(N=Cc3cccc(O)c3O)c3ccc4cc(I)ccc4c3-c3c2ccc2cc(I)ccc32)c1O
InChIInChI=1S/C35H22I2N2O4/c36-23-9-11-25-19(15-23)7-13-27-31(25)32-26-12-10-24(37)16-20(26)8-14-28(32)35(27,38-17-21-3-1-5-29(40)33(21)42)39-18-22-4-2-6-30(41)34(22)43/h1-18,40-43H
InChIKeyKZWYBNBKFCZLCJ-UHFFFAOYSA-N
MW788.38 g/mol
LogP8.44
Rot. Bonds4

About 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

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 (PubChem CID 159726863) has the molecular formula C35H22I2N2O4 and a molecular weight of 788.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID159726863
Molecular FormulaC35H22I2N2O4
Molecular Weight788.38 g/mol
Exact Mass787.97
IUPAC Name3-[[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
SMILESOc1cccc(C=NC2(N=Cc3cccc(O)c3O)c3ccc4cc(I)ccc4c3-c3c2ccc2cc(I)ccc32)c1O
InChIInChI=1S/C35H22I2N2O4/c36-23-9-11-25-19(15-23)7-13-27-31(25)32-26-12-10-24(37)16-20(26)8-14-28(32)35(27,38-17-21-3-1-5-29(40)33(21)42)39-18-22-4-2-6-30(41)34(22)43/h1-18,40-43H
InChIKeyKZWYBNBKFCZLCJ-UHFFFAOYSA-N
XLogP8.44
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.38
LogP ≤ 58.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-[[4,5-dibromo-9-[(2,3-dihydroxyphenyl)methylideneamino]-2,7-dimethylfluoren-9-yl]iminomethyl]benzene-1,2-diol
CID 161149579
3-bromo-1-(3-bromo-2-hydroxy-6-iodonaphthalen-1-yl)-6-iodonaphthalen-2-ol
CID 101493673
2-(1-adamantyliminomethyl)-6-fluorophenol
CID 136773229
3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol
CID 135878876
3-[[2-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]benzene-1,2-diol
CID 1105722
1-[2-hydroxy-3-[(2-hydroxyphenyl)iminomethyl]naphthalen-1-yl]-3-[(2-hydroxyphenyl)iminomethyl]naphthalen-2-ol
CID 136596197
3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol
CID 137048025
2-[[1-[2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-4,6-diiodophenol
CID 136912130
2-(1-adamantyliminomethyl)-6-tert-butylphenol
CID 136773230
2-[(4-iodo-2-methylphenyl)iminomethyl]phenol
CID 630747
3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol
CID 1377771

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cccc(C=NC2(N=Cc3cccc(O)c3O)c3ccc4cc(I)ccc4c3-c3c2ccc2cc(I)ccc32)c1O.
What is the InChIKey of 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?
The InChIKey is KZWYBNBKFCZLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22I2N2O4/c36-23-9-11-25-19(15-23)7-13-27-31(25)32-26-12-10-24(37)16-20(26)8-14-28(32)35(27,38-17-21-3-1-5-29(40)33(21)42)39-18-22-4-2-6-30(41)34(22)43/h1-18,40-43H.
What are the key properties of 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?
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 has a molecular weight of 788.38 g/mol, XLogP of 8.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159726863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).