6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C39H58N2O4Sn — CID 159912874

About 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 159912874) has the molecular formula C39H58N2O4Sn and a molecular weight of 737.61 g/mol. Its IUPAC name is 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

• Compound Name: 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• PubChem CID: 159912874
• Molecular Formula: C39H58N2O4Sn
• Molecular Weight: 737.61 g/mol
• Exact Mass: 738.34
• IUPAC Name: 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• SMILES: CCCCCCN1C(=O)c2cc([Sn](CCCC)(CCCC)CCCC)c3c4c(cc(C)c(c24)C1=O)C(=O)N(CCCCCC)C3=O
• InChI: InChI=1S/C27H31N2O4.3C4H9.Sn/c1-4-6-8-10-14-28-24(30)18-12-13-19-23-21(17(3)16-20(22(18)23)26(28)32)27(33)29(25(19)31)15-11-9-7-5-2;3*1-3-4-2;/h13,16H,4-11,14-15H2,1-3H3;3*1,3-4H2,2H3
• InChIKey: WAOSXMLWGWMQEU-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.61
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The IUPAC name of 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 159912874) is 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCCCCCN1C(=O)c2cc([Sn](CCCC)(CCCC)CCCC)c3c4c(cc(C)c(c24)C1=O)C(=O)N(CCCCCC)C3=O.

What is the InChIKey of 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The InChIKey is WAOSXMLWGWMQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O4.3C4H9.Sn/c1-4-6-8-10-14-28-24(30)18-12-13-19-23-21(17(3)16-20(22(18)23)26(28)32)27(33)29(25(19)31)15-11-9-7-5-2;3*1-3-4-2;/h13,16H,4-11,14-15H2,1-3H3;3*1,3-4H2,2H3;.

What are the key properties of 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 737.61 g/mol, XLogP of 9.56, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-dihexyl-2-methyl-9-tributylstannyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 159912874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).