2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C38H53ClN2O4 — CID 10211506

About 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 10211506) has the molecular formula C38H53ClN2O4 and a molecular weight of 637.31 g/mol. Its IUPAC name is 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

• Compound Name: 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
• PubChem CID: 10211506
• Molecular Formula: C38H53ClN2O4
• Molecular Weight: 637.31 g/mol
• Exact Mass: 636.37
• IUPAC Name: 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
• SMILES: CCCCCCCCc1cc2c3c(c(Cl)cc4c3c1C(=O)N(CCCCCCCC)C4=O)C(=O)N(CCCCCCCC)C2=O
• InChI: InChI=1S/C38H53ClN2O4/c1-4-7-10-13-16-19-22-27-25-28-33-32-29(36(43)40(37(44)31(27)32)23-20-17-14-11-8-5-2)26-30(39)34(33)38(45)41(35(28)42)24-21-18-15-12-9-6-3/h25-26H,4-24H2,1-3H3
• InChIKey: LAWNDHWYNKUIIH-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.31
LogP ≤ 5	10.31
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 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The IUPAC name of 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 10211506) is 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is CCCCCCCCc1cc2c3c(c(Cl)cc4c3c1C(=O)N(CCCCCCCC)C4=O)C(=O)N(CCCCCCCC)C2=O.

What is the InChIKey of 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The InChIKey is LAWNDHWYNKUIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53ClN2O4/c1-4-7-10-13-16-19-22-27-25-28-33-32-29(36(43)40(37(44)31(27)32)23-20-17-14-11-8-5-2)26-30(39)34(33)38(45)41(35(28)42)24-21-18-15-12-9-6-3/h25-26H,4-24H2,1-3H3.

What are the key properties of 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 637.31 g/mol, XLogP of 10.31, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6,9,13-trioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 10211506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).