(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane

C129H124N30O10Si — CID 157197321

IUPAC(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane
SMILESC.C.C.COC1C/C(=C\C=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/C=C/c2ccc(N=[N+]=[N-])cc2)C1.C[Si](C)(C)C1C/C(=C\C=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/C=C/c2ccc(N=[N+]=[N-])cc2)C1.[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(C(=O)O)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(CO)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(O)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1
InChIInChI=1S/C27H28N6OSi.C25H20N6O3.2C25H22N6O2.C24H20N6O2.3CH4/c1-35(2,3)26-18-22(8-4-6-20-10-14-24(15-11-20)30-32-28)27(34)23(19-26)9-5-7-21-12-16-25(17-13-21)31-33-29;26-30-28-22-11-7-17(8-12-22)3-1-5-19-15-21(25(33)34)16-20(24(19)32)6-2-4-18-9-13-23(14-10-18)29-31-27;1-33-24-16-20(6-2-4-18-8-12-22(13-9-18)28-30-26)25(32)21(17-24)7-3-5-19-10-14-23(15-11-19)29-31-27;26-30-28-23-11-7-18(8-12-23)3-1-5-21-15-20(17-32)16-22(25(21)33)6-2-4-19-9-13-24(14-10-19)29-31-27;25-29-27-21-11-7-17(8-12-21)3-1-5-19-15-23(31)16-20(24(19)32)6-2-4-18-9-13-22(14-10-18)28-30-26;;;/h4-17,26H,18-19H2,1-3H3;1-14,21H,15-16H2,(H,33,34);2-15,24H,16-17H2,1H3;1-14,20,32H,15-17H2;1-14,23,31H,15-16H2;3*1H4/b6-4+,7-5+,22-8+,23-9+;3-1+,4-2+,19-5+,20-6+;4-2+,5-3+,20-6+,21-7+;3-1+,4-2+,21-5+,22-6+;3-1+,4-2+,19-5+,20-6+;;;
InChIKeyAQJXMHKDPRHULU-GKWLJCEGSA-N
MW2282.70 g/mol
LogP39.86
Rot. Bonds34

About (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane

(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane (PubChem CID 157197321) has the molecular formula C129H124N30O10Si and a molecular weight of 2282.70 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane
PubChem CID157197321
Molecular FormulaC129H124N30O10Si
Molecular Weight2282.70 g/mol
Exact Mass2280.99
IUPAC Name(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane
SMILESC.C.C.COC1C/C(=C\C=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/C=C/c2ccc(N=[N+]=[N-])cc2)C1.C[Si](C)(C)C1C/C(=C\C=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/C=C/c2ccc(N=[N+]=[N-])cc2)C1.[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(C(=O)O)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(CO)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(O)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1
InChIInChI=1S/C27H28N6OSi.C25H20N6O3.2C25H22N6O2.C24H20N6O2.3CH4/c1-35(2,3)26-18-22(8-4-6-20-10-14-24(15-11-20)30-32-28)27(34)23(19-26)9-5-7-21-12-16-25(17-13-21)31-33-29;26-30-28-22-11-7-17(8-12-22)3-1-5-19-15-21(25(33)34)16-20(24(19)32)6-2-4-18-9-13-23(14-10-18)29-31-27;1-33-24-16-20(6-2-4-18-8-12-22(13-9-18)28-30-26)25(32)21(17-24)7-3-5-19-10-14-23(15-11-19)29-31-27;26-30-28-23-11-7-18(8-12-23)3-1-5-21-15-20(17-32)16-22(25(21)33)6-2-4-19-9-13-24(14-10-19)29-31-27;25-29-27-21-11-7-17(8-12-21)3-1-5-19-15-23(31)16-20(24(19)32)6-2-4-18-9-13-22(14-10-18)28-30-26;;;/h4-17,26H,18-19H2,1-3H3;1-14,21H,15-16H2,(H,33,34);2-15,24H,16-17H2,1H3;1-14,20,32H,15-17H2;1-14,23,31H,15-16H2;3*1H4/b6-4+,7-5+,22-8+,23-9+;3-1+,4-2+,19-5+,20-6+;4-2+,5-3+,20-6+,21-7+;3-1+,4-2+,21-5+,22-6+;3-1+,4-2+,19-5+,20-6+;;;
InChIKeyAQJXMHKDPRHULU-GKWLJCEGSA-N
XLogP39.86
TPSA659.94 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002282.70
LogP ≤ 539.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane?
The IUPAC name of (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane (CID 157197321) is (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane.
What is the SMILES notation for (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane?
The canonical SMILES for (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane is C.C.C.COC1C/C(=C\C=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/C=C/c2ccc(N=[N+]=[N-])cc2)C1.C[Si](C)(C)C1C/C(=C\C=C\c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/C=C/c2ccc(N=[N+]=[N-])cc2)C1.[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(C(=O)O)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(CO)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(O)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.
What is the InChIKey of (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane?
The InChIKey is AQJXMHKDPRHULU-GKWLJCEGSA-N. The full InChI is InChI=1S/C27H28N6OSi.C25H20N6O3.2C25H22N6O2.C24H20N6O2.3CH4/c1-35(2,3)26-18-22(8-4-6-20-10-14-24(15-11-20)30-32-28)27(34)23(19-26)9-5-7-21-12-16-25(17-13-21)31-33-29;26-30-28-22-11-7-17(8-12-22)3-1-5-19-15-21(25(33)34)16-20(24(19)32)6-2-4-18-9-13-23(14-10-18)29-31-27;1-33-24-16-20(6-2-4-18-8-12-22(13-9-18)28-30-26)25(32)21(17-24)7-3-5-19-10-14-23(15-11-19)29-31-27;26-30-28-23-11-7-18(8-12-23)3-1-5-21-15-20(17-32)16-22(25(21)33)6-2-4-19-9-13-24(14-10-19)29-31-27;25-29-27-21-11-7-17(8-12-21)3-1-5-19-15-23(31)16-20(24(19)32)6-2-4-18-9-13-22(14-10-18)28-30-26;;;/h4-17,26H,18-19H2,1-3H3;1-14,21H,15-16H2,(H,33,34);2-15,24H,16-17H2,1H3;1-14,20,32H,15-17H2;1-14,23,31H,15-16H2;3*1H4/b6-4+,7-5+,22-8+,23-9+;3-1+,4-2+,19-5+,20-6+;4-2+,5-3+,20-6+,21-7+;3-1+,4-2+,21-5+,22-6+;3-1+,4-2+,19-5+,20-6+;;;.
What are the key properties of (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane?
(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane has a molecular weight of 2282.70 g/mol, XLogP of 39.86, 34 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-hydroxycyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-(hydroxymethyl)cyclohexan-1-one;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-methoxycyclohexan-1-one;(3E,5E)-3,5-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-oxocyclohexane-1-carboxylic acid;(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-trimethylsilylcyclohexan-1-one;methane is sourced from PubChem (CID 157197321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).