(1R,2R,5S,6S)-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

C42H36N2O4 — CID 139194839

IUPAC(1R,2R,5S,6S)-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
SMILESC[C@]12C=C[C@H](C(=O)N1)[C@]1(C)C=C[C@H]2C(=O)N1.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22O2.C12H14N2O2/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)/t;7-,8+,11+,12-
InChIKeyZNBHPZCCRQQJFP-STZXNRSDSA-N
MW632.76 g/mol
LogP4.99
Rot. Bonds4

About (1R,2R,5S,6S)-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

(1R,2R,5S,6S)-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 (PubChem CID 139194839) has the molecular formula C42H36N2O4 and a molecular weight of 632.76 g/mol. Its IUPAC name is (1R,2R,5S,6S)-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.

Molecular Properties

Compound Name(1R,2R,5S,6S)-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
PubChem CID139194839
Molecular FormulaC42H36N2O4
Molecular Weight632.76 g/mol
Exact Mass632.27
IUPAC Name(1R,2R,5S,6S)-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
SMILESC[C@]12C=C[C@H](C(=O)N1)[C@]1(C)C=C[C@H]2C(=O)N1.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22O2.C12H14N2O2/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)/t;7-,8+,11+,12-
InChIKeyZNBHPZCCRQQJFP-STZXNRSDSA-N
XLogP4.99
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.76
LogP ≤ 54.99
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 (1R,2R,5S,6S)-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 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 monohydrate
CID 139194840
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 (1R,2R,5S,6S)-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?
The IUPAC name of (1R,2R,5S,6S)-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 (CID 139194839) is (1R,2R,5S,6S)-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.
What is the SMILES notation for (1R,2R,5S,6S)-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?
The canonical SMILES for (1R,2R,5S,6S)-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 is C[C@]12C=C[C@H](C(=O)N1)[C@]1(C)C=C[C@H]2C(=O)N1.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2R,5S,6S)-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?
The InChIKey is ZNBHPZCCRQQJFP-STZXNRSDSA-N. The full InChI is InChI=1S/C30H22O2.C12H14N2O2/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)/t;7-,8+,11+,12-.
What are the key properties of (1R,2R,5S,6S)-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?
(1R,2R,5S,6S)-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 has a molecular weight of 632.76 g/mol, XLogP of 4.99, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S)-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 is sourced from PubChem (CID 139194839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).