4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride

C78H57Cl3N2O12 — CID 130450311

IUPAC4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride
SMILESC=C(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(=O)Cl)cc3)c3c4c(Oc5ccc(C(=O)Cl)cc5)cc5c6c(cc(Oc7ccc(C(=O)Cl)cc7)c(c7c(Oc8ccc(C(=O)CC)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C78H57Cl3N2O12/c1-10-57(84)41-17-25-45(26-18-41)92-58-33-53-62-54(76(89)82(75(53)88)70-49(37(2)3)13-11-14-50(70)38(4)5)35-60(94-47-29-21-43(22-30-47)73(80)86)66-67-61(95-48-31-23-44(24-32-48)74(81)87)36-56-63-55(77(90)83(78(56)91)71-51(39(6)7)15-12-16-52(71)40(8)9)34-59(65(69(63)67)64(58)68(62)66)93-46-27-19-42(20-28-46)72(79)85/h11-36,38-40H,2,10H2,1,3-9H3
InChIKeyKJEYHBKRGYOWGF-UHFFFAOYSA-N
MW1320.67 g/mol
LogP20.64
Rot. Bonds19

About 4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride

4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride (PubChem CID 130450311) has the molecular formula C78H57Cl3N2O12 and a molecular weight of 1320.67 g/mol. Its IUPAC name is 4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride.

Molecular Properties

Compound Name4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride
PubChem CID130450311
Molecular FormulaC78H57Cl3N2O12
Molecular Weight1320.67 g/mol
Exact Mass1318.30
IUPAC Name4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride
SMILESC=C(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(=O)Cl)cc3)c3c4c(Oc5ccc(C(=O)Cl)cc5)cc5c6c(cc(Oc7ccc(C(=O)Cl)cc7)c(c7c(Oc8ccc(C(=O)CC)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C78H57Cl3N2O12/c1-10-57(84)41-17-25-45(26-18-41)92-58-33-53-62-54(76(89)82(75(53)88)70-49(37(2)3)13-11-14-50(70)38(4)5)35-60(94-47-29-21-43(22-30-47)73(80)86)66-67-61(95-48-31-23-44(24-32-48)74(81)87)36-56-63-55(77(90)83(78(56)91)71-51(39(6)7)15-12-16-52(71)40(8)9)34-59(65(69(63)67)64(58)68(62)66)93-46-27-19-42(20-28-46)72(79)85/h11-36,38-40H,2,10H2,1,3-9H3
InChIKeyKJEYHBKRGYOWGF-UHFFFAOYSA-N
XLogP20.64
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.67
LogP ≤ 520.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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'}

Analyze 4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride?
The IUPAC name of 4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride (CID 130450311) is 4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride.
What is the SMILES notation for 4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride?
The canonical SMILES for 4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride is C=C(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(=O)Cl)cc3)c3c4c(Oc5ccc(C(=O)Cl)cc5)cc5c6c(cc(Oc7ccc(C(=O)Cl)cc7)c(c7c(Oc8ccc(C(=O)CC)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.
What is the InChIKey of 4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride?
The InChIKey is KJEYHBKRGYOWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H57Cl3N2O12/c1-10-57(84)41-17-25-45(26-18-41)92-58-33-53-62-54(76(89)82(75(53)88)70-49(37(2)3)13-11-14-50(70)38(4)5)35-60(94-47-29-21-43(22-30-47)73(80)86)66-67-61(95-48-31-23-44(24-32-48)74(81)87)36-56-63-55(77(90)83(78(56)91)71-51(39(6)7)15-12-16-52(71)40(8)9)34-59(65(69(63)67)64(58)68(62)66)93-46-27-19-42(20-28-46)72(79)85/h11-36,38-40H,2,10H2,1,3-9H3.
What are the key properties of 4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride?
4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride has a molecular weight of 1320.67 g/mol, XLogP of 20.64, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[22,26-bis(4-carbonochloridoylphenoxy)-7-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-14-(4-propanoylphenoxy)-18-(2-propan-2-yl-6-prop-1-en-2-ylphenyl)-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-decaen-11-yl]oxy]benzoyl chloride is sourced from PubChem (CID 130450311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).