18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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

C113H130N2O9 — CID 88859699

About 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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

18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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 88859699) has the molecular formula C113H130N2O9 and a molecular weight of 1660.29 g/mol. Its IUPAC name is 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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: 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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: 88859699
• Molecular Formula: C113H130N2O9
• Molecular Weight: 1660.29 g/mol
• Exact Mass: 1658.98
• IUPAC Name: 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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: C=C(C)CC(C)(C)c1ccc(N(c2ccc(N3C(=O)c4cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)c(c9c(Oc%10ccc(C(C)(C)CC(C)(C)C)cc%10)cc(c4c59)C3=O)c86)C(=O)OC7=O)cc2)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C113H130N2O9/c1-68(2)62-108(18,19)69-30-42-75(43-31-69)114(76-44-32-70(33-45-76)109(20,21)63-103(3,4)5)77-46-48-78(49-47-77)115-99(116)83-58-87(120-79-50-34-71(35-51-79)110(22,23)64-104(6,7)8)93-95-89(122-81-54-38-73(39-55-81)112(26,27)66-106(12,13)14)60-85-92-86(102(119)124-101(85)118)61-90(123-82-56-40-74(41-57-82)113(28,29)67-107(15,16)17)96(98(92)95)94-88(59-84(100(115)117)91(83)97(93)94)121-80-52-36-72(37-53-80)111(24,25)65-105(9,10)11/h30-61H,1,62-67H2,2-29H3
• InChIKey: BIVJZDNZCIDULB-UHFFFAOYSA-N
• XLogP: 32.30
• TPSA: 120.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1660.29
LogP ≤ 5	32.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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 88859699) is 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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 C=C(C)CC(C)(C)c1ccc(N(c2ccc(N3C(=O)c4cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)c(c9c(Oc%10ccc(C(C)(C)CC(C)(C)C)cc%10)cc(c4c59)C3=O)c86)C(=O)OC7=O)cc2)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.

What is the InChIKey of 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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 BIVJZDNZCIDULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H130N2O9/c1-68(2)62-108(18,19)69-30-42-75(43-31-69)114(76-44-32-70(33-45-76)109(20,21)63-103(3,4)5)77-46-48-78(49-47-77)115-99(116)83-58-87(120-79-50-34-71(35-51-79)110(22,23)64-104(6,7)8)93-95-89(122-81-54-38-73(39-55-81)112(26,27)66-106(12,13)14)60-85-92-86(102(119)124-101(85)118)61-90(123-82-56-40-74(41-57-82)113(28,29)67-107(15,16)17)96(98(92)95)94-88(59-84(100(115)117)91(83)97(93)94)121-80-52-36-72(37-53-80)111(24,25)65-105(9,10)11/h30-61H,1,62-67H2,2-29H3.

What are the key properties of 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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?

18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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 1660.29 g/mol, XLogP of 32.30, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-[4-(2,4-dimethylpent-4-en-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxa-18-azaheptacyclo[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 88859699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).