(1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate

C42H38N2O5 — CID 139194840

IUPAC(1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate
SMILESC[C@]12C=C[C@H](C(=O)N1)[C@]1(C)C=C[C@H]2C(=O)N1.O.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22O2.C12H14N2O2.H2O/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-11-5-3-8(10(16)13-11)12(2)6-4-7(11)9(15)14-12;/h1-12,15-22,31-32H;3-8H,1-2H3,(H,13,16)(H,14,15);1H2/t;7-,8+,11+,12-;
InChIKeyGATNMMBFWHUVSN-WGTXCDRNSA-N
MW650.78 g/mol
LogP4.16
Rot. Bonds4

About (1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate

(1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate (PubChem CID 139194840) has the molecular formula C42H38N2O5 and a molecular weight of 650.78 g/mol. Its IUPAC name is (1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate.

Molecular Properties

Compound Name(1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate
PubChem CID139194840
Molecular FormulaC42H38N2O5
Molecular Weight650.78 g/mol
Exact Mass650.28
IUPAC Name(1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate
SMILESC[C@]12C=C[C@H](C(=O)N1)[C@]1(C)C=C[C@H]2C(=O)N1.O.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22O2.C12H14N2O2.H2O/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-11-5-3-8(10(16)13-11)12(2)6-4-7(11)9(15)14-12;/h1-12,15-22,31-32H;3-8H,1-2H3,(H,13,16)(H,14,15);1H2/t;7-,8+,11+,12-;
InChIKeyGATNMMBFWHUVSN-WGTXCDRNSA-N
XLogP4.16
TPSA130.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.78
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate with MolForge

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Related Compounds

1,1,6,6-Tetraphenyl-2,4-hexadiyne-1,6-diol: dimer of 1,4-dimethyl-2-pyridinone
CID 13695544
Tetraphenylhexadiynediol and Dimethylpyridone
CID 13695548
1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol 3,7-Diazatricyclo(4.2.2.22,5)dodeca-9,11-diene-4,8-dione,2,6-dimethyl clathrate
CID 139194839
1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol (3,7-Diazatricyclo(4.2.2.22,5)dodeca-9,11-diene-4,8-dione) clathrate
CID 139194841

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate?
The IUPAC name of (1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate (CID 139194840) is (1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate.
What is the SMILES notation for (1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate?
The canonical SMILES for (1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate is C[C@]12C=C[C@H](C(=O)N1)[C@]1(C)C=C[C@H]2C(=O)N1.O.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate?
The InChIKey is GATNMMBFWHUVSN-WGTXCDRNSA-N. The full InChI is InChI=1S/C30H22O2.C12H14N2O2.H2O/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-11-5-3-8(10(16)13-11)12(2)6-4-7(11)9(15)14-12;/h1-12,15-22,31-32H;3-8H,1-2H3,(H,13,16)(H,14,15);1H2/t;7-,8+,11+,12-;.
What are the key properties of (1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate?
(1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate has a molecular weight of 650.78 g/mol, XLogP of 4.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-2,6-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodeca-9,11-diene-4,8-dione;1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol;hydrate is sourced from PubChem (CID 139194840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).