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

C40H32N2O4 — CID 139194841

About (1R,2R,5S,6S)-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)-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 139194841) has the molecular formula C40H32N2O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is (1R,2R,5S,6S)-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)-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: 139194841
• Molecular Formula: C40H32N2O4
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.24
• IUPAC Name: (1R,2R,5S,6S)-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
• SMILES: O=C1N[C@@H]2C=C[C@H]1[C@@H]1C=C[C@H]2C(=O)N1.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H22O2.C10H10N2O2/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;13-9-5-1-3-7(11-9)6-2-4-8(5)12-10(6)14/h1-12,15-22,31-32H;1-8H,(H,11,13)(H,12,14)/t;5-,6+,7+,8-
• InChIKey: PMKVTCATYAAFIC-QDDWLJMGSA-N
• XLogP: 4.21
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S)-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)-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 139194841) is (1R,2R,5S,6S)-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)-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)-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 O=C1N[C@@H]2C=C[C@H]1[C@@H]1C=C[C@H]2C(=O)N1.OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (1R,2R,5S,6S)-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 PMKVTCATYAAFIC-QDDWLJMGSA-N. The full InChI is InChI=1S/C30H22O2.C10H10N2O2/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;13-9-5-1-3-7(11-9)6-2-4-8(5)12-10(6)14/h1-12,15-22,31-32H;1-8H,(H,11,13)(H,12,14)/t;5-,6+,7+,8-.

What are the key properties of (1R,2R,5S,6S)-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)-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 604.71 g/mol, XLogP of 4.21, 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)-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 139194841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).