7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C48H54N2O4 — CID 24743592

About 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 24743592) has the molecular formula C48H54N2O4 and a molecular weight of 722.97 g/mol. Its IUPAC name is 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 24743592
• Molecular Formula: C48H54N2O4
• Molecular Weight: 722.97 g/mol
• Exact Mass: 722.41
• IUPAC Name: 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC1CC2CC(C1C)C2(C)C)C5=O
• InChI: InChI=1S/C48H54N2O4/c1-6-8-10-12-14-30(15-13-11-9-7-2)50-46(53)37-22-18-33-31-16-20-35-42-36(21-17-32(40(31)42)34-19-23-38(47(50)54)43(37)41(33)34)45(52)49(44(35)51)26-28-24-29-25-39(27(28)3)48(29,4)5/h16-23,27-30,39H,6-15,24-26H2,1-5H3
• InChIKey: BJHVKLSNPKLBIO-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.97
LogP ≤ 5	11.56
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'}, {'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 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 24743592) is 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CC1CC2CC(C1C)C2(C)C)C5=O.

What is the InChIKey of 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is BJHVKLSNPKLBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N2O4/c1-6-8-10-12-14-30(15-13-11-9-7-2)50-46(53)37-22-18-33-31-16-20-35-42-36(21-17-32(40(31)42)34-19-23-38(47(50)54)43(37)41(33)34)45(52)49(44(35)51)26-28-24-29-25-39(27(28)3)48(29,4)5/h16-23,27-30,39H,6-15,24-26H2,1-5H3.

What are the key properties of 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 722.97 g/mol, XLogP of 11.56, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tridecan-7-yl-18-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 24743592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).