7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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

C94H98Br4N2O8 — CID 102377607

About 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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

7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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 102377607) has the molecular formula C94H98Br4N2O8 and a molecular weight of 1703.44 g/mol. Its IUPAC name is 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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: 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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: 102377607
• Molecular Formula: C94H98Br4N2O8
• Molecular Weight: 1703.44 g/mol
• Exact Mass: 1698.41
• IUPAC Name: 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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: Cc1c(Br)cc(N2C(=O)c3cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)CC(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(c2cc(Br)c(C)c(Br)c2)C6=O)cc1Br
• InChI: InChI=1S/C94H98Br4N2O8/c1-51-67(95)39-57(40-68(51)96)99-83(101)63-43-71(105-59-31-23-53(24-32-59)91(15,16)47-87(3,4)5)77-79-73(107-61-35-27-55(28-36-61)93(19,20)49-89(9,10)11)45-65-76-66(86(104)100(85(65)103)58-41-69(97)52(2)70(98)42-58)46-74(108-62-37-29-56(30-38-62)94(21,22)50-90(12,13)14)80(82(76)79)78-72(44-64(84(99)102)75(63)81(77)78)106-60-33-25-54(26-34-60)92(17,18)48-88(6,7)8/h23-46H,47-50H2,1-22H3
• InChIKey: XUCKYMNTDJFLJP-UHFFFAOYSA-N
• XLogP: 29.03
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1703.44
LogP ≤ 5	29.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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 102377607) is 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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 Cc1c(Br)cc(N2C(=O)c3cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)CC(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)c(c8c(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)cc(c3c48)C2=O)c75)C(=O)N(c2cc(Br)c(C)c(Br)c2)C6=O)cc1Br.

What is the InChIKey of 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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 XUCKYMNTDJFLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H98Br4N2O8/c1-51-67(95)39-57(40-68(51)96)99-83(101)63-43-71(105-59-31-23-53(24-32-59)91(15,16)47-87(3,4)5)77-79-73(107-61-35-27-55(28-36-61)93(19,20)49-89(9,10)11)45-65-76-66(86(104)100(85(65)103)58-41-69(97)52(2)70(98)42-58)46-74(108-62-37-29-56(30-38-62)94(21,22)50-90(12,13)14)80(82(76)79)78-72(44-64(84(99)102)75(63)81(77)78)106-60-33-25-54(26-34-60)92(17,18)48-88(6,7)8/h23-46H,47-50H2,1-22H3.

What are the key properties of 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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?

7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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 1703.44 g/mol, XLogP of 29.03, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis(3,5-dibromo-4-methylphenyl)-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-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 102377607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).