7,18-bis[2,6-di(propan-2-yl)phenyl]-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

C104H122N2O8 — CID 87412717

IUPAC7,18-bis[2,6-di(propan-2-yl)phenyl]-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
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C104H122N2O8/c1-59(2)71-31-29-32-72(60(3)4)91(71)105-93(107)75-51-79(111-67-43-35-63(36-44-67)101(21,22)55-97(9,10)11)85-87-81(113-69-47-39-65(40-48-69)103(25,26)57-99(15,16)17)53-77-84-78(96(110)106(95(77)109)92-73(61(5)6)33-30-34-74(92)62(7)8)54-82(114-70-49-41-66(42-50-70)104(27,28)58-100(18,19)20)88(90(84)87)86-80(52-76(94(105)108)83(75)89(85)86)112-68-45-37-64(38-46-68)102(23,24)56-98(12,13)14/h29-54,59-62H,55-58H2,1-28H3
InChIKeyNXQGKKZUGNJILA-UHFFFAOYSA-N
MW1528.13 g/mol
LogP29.86
Rot. Bonds22

About 7,18-bis[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-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 87412717) has the molecular formula C104H122N2O8 and a molecular weight of 1528.13 g/mol. Its IUPAC name is 7,18-bis[2,6-di(propan-2-yl)phenyl]-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 Name7,18-bis[2,6-di(propan-2-yl)phenyl]-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 CID87412717
Molecular FormulaC104H122N2O8
Molecular Weight1528.13 g/mol
Exact Mass1526.92
IUPAC Name7,18-bis[2,6-di(propan-2-yl)phenyl]-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
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C104H122N2O8/c1-59(2)71-31-29-32-72(60(3)4)91(71)105-93(107)75-51-79(111-67-43-35-63(36-44-67)101(21,22)55-97(9,10)11)85-87-81(113-69-47-39-65(40-48-69)103(25,26)57-99(15,16)17)53-77-84-78(96(110)106(95(77)109)92-73(61(5)6)33-30-34-74(92)62(7)8)54-82(114-70-49-41-66(42-50-70)104(27,28)58-100(18,19)20)88(90(84)87)86-80(52-76(94(105)108)83(75)89(85)86)112-68-45-37-64(38-46-68)102(23,24)56-98(12,13)14/h29-54,59-62H,55-58H2,1-28H3
InChIKeyNXQGKKZUGNJILA-UHFFFAOYSA-N
XLogP29.86
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001528.13
LogP ≤ 529.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 7,18-bis[2,6-di(propan-2-yl)phenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-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 87412717) is 7,18-bis[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-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 CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.
What is the InChIKey of 7,18-bis[2,6-di(propan-2-yl)phenyl]-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 NXQGKKZUGNJILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H122N2O8/c1-59(2)71-31-29-32-72(60(3)4)91(71)105-93(107)75-51-79(111-67-43-35-63(36-44-67)101(21,22)55-97(9,10)11)85-87-81(113-69-47-39-65(40-48-69)103(25,26)57-99(15,16)17)53-77-84-78(96(110)106(95(77)109)92-73(61(5)6)33-30-34-74(92)62(7)8)54-82(114-70-49-41-66(42-50-70)104(27,28)58-100(18,19)20)88(90(84)87)86-80(52-76(94(105)108)83(75)89(85)86)112-68-45-37-64(38-46-68)102(23,24)56-98(12,13)14/h29-54,59-62H,55-58H2,1-28H3.
What are the key properties of 7,18-bis[2,6-di(propan-2-yl)phenyl]-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[2,6-di(propan-2-yl)phenyl]-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 1528.13 g/mol, XLogP of 29.86, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[2,6-di(propan-2-yl)phenyl]-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 87412717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).