10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C54H66Cl4N2O4 — CID 89181162

About 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 89181162) has the molecular formula C54H66Cl4N2O4 and a molecular weight of 948.94 g/mol. Its IUPAC name is 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• PubChem CID: 89181162
• Molecular Formula: C54H66Cl4N2O4
• Molecular Weight: 948.94 g/mol
• Exact Mass: 946.38
• IUPAC Name: 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCCC(CCCCCCC)N1C(=O)c2c(Cl)cc3c4cc(Cl)c5c6c(c(Cl)cc(c7cc(Cl)c(c2c37)C1=O)c64)C(=O)N(C(CCCCCCC)CCCCCCC)C5=O
• InChI: InChI=1S/C54H66Cl4N2O4/c1-5-9-13-17-21-25-33(26-22-18-14-10-6-2)59-51(61)45-39(55)29-35-37-31-41(57)47-50-44(37)38(36-30-40(56)46(52(59)62)49(45)43(35)36)32-42(58)48(50)54(64)60(53(47)63)34(27-23-19-15-11-7-3)28-24-20-16-12-8-4/h29-34H,5-28H2,1-4H3
• InChIKey: URPNUYLOXMGHDV-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.94
LogP ≤ 5	17.72
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 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The IUPAC name of 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 89181162) is 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The canonical SMILES for 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CCCCCCCC(CCCCCCC)N1C(=O)c2c(Cl)cc3c4cc(Cl)c5c6c(c(Cl)cc(c7cc(Cl)c(c2c37)C1=O)c64)C(=O)N(C(CCCCCCC)CCCCCCC)C5=O.

What is the InChIKey of 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The InChIKey is URPNUYLOXMGHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66Cl4N2O4/c1-5-9-13-17-21-25-33(26-22-18-14-10-6-2)59-51(61)45-39(55)29-35-37-31-41(57)47-50-44(37)38(36-30-40(56)46(52(59)62)49(45)43(35)36)32-42(58)48(50)54(64)60(53(47)63)34(27-23-19-15-11-7-3)28-24-20-16-12-8-4/h29-34H,5-28H2,1-4H3.

What are the key properties of 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 948.94 g/mol, XLogP of 17.72, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,15,21,25-tetrachloro-7,18-di(pentadecan-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 89181162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).