11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone

C36H27Br3N2O4 — CID 11297294

About 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone

11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone (PubChem CID 11297294) has the molecular formula C36H27Br3N2O4 and a molecular weight of 791.33 g/mol. Its IUPAC name is 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone
• PubChem CID: 11297294
• Molecular Formula: C36H27Br3N2O4
• Molecular Weight: 791.33 g/mol
• Exact Mass: 787.95
• IUPAC Name: 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone
• SMILES: O=C1c2ccc3c4c(Br)cc5c6c(cc(Br)c(c7c(Br)cc(c2c37)C(=O)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O
• InChI: InChI=1S/C36H27Br3N2O4/c37-23-13-21-27-22(36(45)41(35(21)44)17-9-5-2-6-10-17)15-25(39)31-30-24(38)14-20-26-19(12-11-18(29(26)30)28(23)32(27)31)33(42)40(34(20)43)16-7-3-1-4-8-16/h11-17H,1-10H2
• InChIKey: XDWVWDWXNQHWBP-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.33
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone (CID 11297294) is 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4c(Br)cc5c6c(cc(Br)c(c7c(Br)cc(c2c37)C(=O)N1C1CCCCC1)c64)C(=O)N(C1CCCCC1)C5=O.

What is the InChIKey of 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone?

The InChIKey is XDWVWDWXNQHWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27Br3N2O4/c37-23-13-21-27-22(36(45)41(35(21)44)17-9-5-2-6-10-17)15-25(39)31-30-24(38)14-20-26-19(12-11-18(29(26)30)28(23)32(27)31)33(42)40(34(20)43)16-7-3-1-4-8-16/h11-17H,1-10H2.

What are the key properties of 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone?

11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone has a molecular weight of 791.33 g/mol, XLogP of 9.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 11297294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).