6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C54H90N2O4Sn2 — CID 134957016

About 6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 134957016) has the molecular formula C54H90N2O4Sn2 and a molecular weight of 1068.75 g/mol. Its IUPAC name is 6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

• Compound Name: 6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
• PubChem CID: 134957016
• Molecular Formula: C54H90N2O4Sn2
• Molecular Weight: 1068.75 g/mol
• Exact Mass: 1070.49
• IUPAC Name: 6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
• SMILES: CCCCCCCCN1C(=O)c2cc([Sn](CCCC)(CCCC)CCCC)c3c4c(cc([Sn](CCCC)(CCCC)CCCC)c(c24)C1=O)C(=O)N(CCCCCCCC)C3=O
• InChI: InChI=1S/C30H36N2O4.6C4H9.2Sn/c1-3-5-7-9-11-13-19-31-27(33)21-15-17-23-26-24(18-16-22(25(21)26)28(31)34)30(36)32(29(23)35)20-14-12-10-8-6-4-2;6*1-3-4-2;;/h15,18H,3-14,19-20H2,1-2H3;6*1,3-4H2,2H3
• InChIKey: WOJXUQUDCXAFLA-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 34
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.75
LogP ≤ 5	14.86
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-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?

The IUPAC name of 6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 134957016) is 6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is CCCCCCCCN1C(=O)c2cc([Sn](CCCC)(CCCC)CCCC)c3c4c(cc([Sn](CCCC)(CCCC)CCCC)c(c24)C1=O)C(=O)N(CCCCCCCC)C3=O.

What is the InChIKey of 6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?

The InChIKey is WOJXUQUDCXAFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4.6C4H9.2Sn/c1-3-5-7-9-11-13-19-31-27(33)21-15-17-23-26-24(18-16-22(25(21)26)28(31)34)30(36)32(29(23)35)20-14-12-10-8-6-4-2;6*1-3-4-2;;/h15,18H,3-14,19-20H2,1-2H3;6*1,3-4H2,2H3;;.

What are the key properties of 6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?

6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone has a molecular weight of 1068.75 g/mol, XLogP of 14.86, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-dioctyl-2,9-bis(tributylstannyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 134957016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).