7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(2-propan-2-ylphenoxy)-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

C84H82N2O8 — CID 135251979

IUPAC7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(2-propan-2-ylphenoxy)-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)c1ccccc1Oc1cc2c3c(cc(Oc4ccccc4C(C)C)c4c5c(Oc6ccccc6C(C)C)cc6c7c(cc(Oc8ccccc8C(C)C)c(c1c34)c75)C(=O)N(c1c(C(C)C)cccc1C(C)C)C6=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C84H82N2O8/c1-43(2)51-27-17-21-35-63(51)91-67-39-59-71-60(82(88)85(81(59)87)79-55(47(9)10)31-25-32-56(79)48(11)12)41-69(93-65-37-23-19-29-53(65)45(5)6)75-76-70(94-66-38-24-20-30-54(66)46(7)8)42-62-72-61(83(89)86(84(62)90)80-57(49(13)14)33-26-34-58(80)50(15)16)40-68(74(78(72)76)73(67)77(71)75)92-64-36-22-18-28-52(64)44(3)4/h17-50H,1-16H3
InChIKeyZCXWGZAJEQHYIM-UHFFFAOYSA-N
MW1247.59 g/mol
LogP23.49
Rot. Bonds18

About 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(2-propan-2-ylphenoxy)-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(2-propan-2-ylphenoxy)-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 135251979) has the molecular formula C84H82N2O8 and a molecular weight of 1247.59 g/mol. Its IUPAC name is 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(2-propan-2-ylphenoxy)-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(2-propan-2-ylphenoxy)-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 CID135251979
Molecular FormulaC84H82N2O8
Molecular Weight1247.59 g/mol
Exact Mass1246.61
IUPAC Name7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(2-propan-2-ylphenoxy)-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)c1ccccc1Oc1cc2c3c(cc(Oc4ccccc4C(C)C)c4c5c(Oc6ccccc6C(C)C)cc6c7c(cc(Oc8ccccc8C(C)C)c(c1c34)c75)C(=O)N(c1c(C(C)C)cccc1C(C)C)C6=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O
InChIInChI=1S/C84H82N2O8/c1-43(2)51-27-17-21-35-63(51)91-67-39-59-71-60(82(88)85(81(59)87)79-55(47(9)10)31-25-32-56(79)48(11)12)41-69(93-65-37-23-19-29-53(65)45(5)6)75-76-70(94-66-38-24-20-30-54(66)46(7)8)42-62-72-61(83(89)86(84(62)90)80-57(49(13)14)33-26-34-58(80)50(15)16)40-68(74(78(72)76)73(67)77(71)75)92-64-36-22-18-28-52(64)44(3)4/h17-50H,1-16H3
InChIKeyZCXWGZAJEQHYIM-UHFFFAOYSA-N
XLogP23.49
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.59
LogP ≤ 523.49
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(2-propan-2-ylphenoxy)-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(2-propan-2-ylphenoxy)-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(2-propan-2-ylphenoxy)-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 135251979) is 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(2-propan-2-ylphenoxy)-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(2-propan-2-ylphenoxy)-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(2-propan-2-ylphenoxy)-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)c1ccccc1Oc1cc2c3c(cc(Oc4ccccc4C(C)C)c4c5c(Oc6ccccc6C(C)C)cc6c7c(cc(Oc8ccccc8C(C)C)c(c1c34)c75)C(=O)N(c1c(C(C)C)cccc1C(C)C)C6=O)C(=O)N(c1c(C(C)C)cccc1C(C)C)C2=O.
What is the InChIKey of 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(2-propan-2-ylphenoxy)-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 ZCXWGZAJEQHYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H82N2O8/c1-43(2)51-27-17-21-35-63(51)91-67-39-59-71-60(82(88)85(81(59)87)79-55(47(9)10)31-25-32-56(79)48(11)12)41-69(93-65-37-23-19-29-53(65)45(5)6)75-76-70(94-66-38-24-20-30-54(66)46(7)8)42-62-72-61(83(89)86(84(62)90)80-57(49(13)14)33-26-34-58(80)50(15)16)40-68(74(78(72)76)73(67)77(71)75)92-64-36-22-18-28-52(64)44(3)4/h17-50H,1-16H3.
What are the key properties of 7,18-bis[2,6-di(propan-2-yl)phenyl]-11,14,22,26-tetrakis(2-propan-2-ylphenoxy)-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(2-propan-2-ylphenoxy)-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 1247.59 g/mol, XLogP of 23.49, 18 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(2-propan-2-ylphenoxy)-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 135251979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).