7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone

C102H102N2O8 — CID 164844622

About 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone

7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone (PubChem CID 164844622) has the molecular formula C102H102N2O8 and a molecular weight of 1483.94 g/mol. Its IUPAC name is 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone.

Molecular Properties

• Compound Name: 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone
• PubChem CID: 164844622
• Molecular Formula: C102H102N2O8
• Molecular Weight: 1483.94 g/mol
• Exact Mass: 1482.76
• IUPAC Name: 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone
• SMILES: CC(C)(C)CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6ccc7c8c(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)cc9c%10c(cc(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)c(c%11ccc(c2c45)c6c%117)c%108)C(=O)N(c2ccccc2)C9=O)C(=O)N(c2ccccc2)C3=O)cc1
• InChI: InChI=1S/C102H102N2O8/c1-95(2,3)55-99(13,14)59-31-39-65(40-32-59)109-77-51-73-83-74(92(106)103(91(73)105)63-27-23-21-24-28-63)52-78(110-66-41-33-60(34-42-66)100(15,16)56-96(4,5)6)86-70-49-50-72-82-71(48-47-69(81(70)82)85(77)89(83)86)87-79(111-67-43-35-61(36-44-67)101(17,18)57-97(7,8)9)53-75-84-76(94(108)104(93(75)107)64-29-25-22-26-30-64)54-80(88(72)90(84)87)112-68-45-37-62(38-46-68)102(19,20)58-98(10,11)12/h21-54H,55-58H2,1-20H3
• InChIKey: XKBNCRPPNMNNKV-UHFFFAOYSA-N
• XLogP: 28.26
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1483.94
LogP ≤ 5	28.26
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 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone?

The IUPAC name of 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone (CID 164844622) is 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone.

What is the SMILES notation for 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone?

The canonical SMILES for 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone is CC(C)(C)CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6ccc7c8c(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)cc9c%10c(cc(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)c(c%11ccc(c2c45)c6c%117)c%108)C(=O)N(c2ccccc2)C9=O)C(=O)N(c2ccccc2)C3=O)cc1.

What is the InChIKey of 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone?

The InChIKey is XKBNCRPPNMNNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H102N2O8/c1-95(2,3)55-99(13,14)59-31-39-65(40-32-59)109-77-51-73-83-74(92(106)103(91(73)105)63-27-23-21-24-28-63)52-78(110-66-41-33-60(34-42-66)100(15,16)56-96(4,5)6)86-70-49-50-72-82-71(48-47-69(81(70)82)85(77)89(83)86)87-79(111-67-43-35-61(36-44-67)101(17,18)57-97(7,8)9)53-75-84-76(94(108)104(93(75)107)64-29-25-22-26-30-64)54-80(88(72)90(84)87)112-68-45-37-62(38-46-68)102(19,20)58-98(10,11)12/h21-54H,55-58H2,1-20H3.

What are the key properties of 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone?

7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone has a molecular weight of 1483.94 g/mol, XLogP of 28.26, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,22-diphenyl-11,26,34,36-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone is sourced from PubChem (CID 164844622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).