23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone

C124H106N2O8S2 — CID 166593009

IUPAC23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone
SMILESCC(C)c1cc(S)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4ccc5c6cc7ccc8cc9c(cc8ccc7cc6c6ccc(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c4c56)c1ccc2c3c(Oc4ccc(C(C)(C)C)cc4)cc4c5c(cc(Oc6ccc(C(C)(C)C)cc6)c(c6ccc9c1c62)c53)C(=O)N(c1c(C(C)C)cc(S)cc1C(C)C)C4=O
InChIInChI=1S/C124H106N2O8S2/c1-61(2)87-53-77(135)54-88(62(3)4)115(87)125-117(127)95-57-99(131-73-33-25-69(26-34-73)121(9,10)11)109-83-45-41-79-91-49-65-21-23-67-51-93-81-43-47-85-106-86(48-44-82(104(81)106)94(93)52-68(67)24-22-66(65)50-92(91)80-42-46-84(105(83)103(79)80)110-100(58-96(118(125)128)107(95)113(109)110)132-74-35-27-70(28-36-74)122(12,13)14)112-102(134-76-39-31-72(32-40-76)124(18,19)20)60-98-108-97(59-101(111(85)114(108)112)133-75-37-29-71(30-38-75)123(15,16)17)119(129)126(120(98)130)116-89(63(5)6)55-78(136)56-90(116)64(7)8/h21-64,135-136H,1-20H3/b23-21-,24-22-,65-21-,66-22-,67-23-,68-24-
InChIKeySGUQLGIUOOTFOF-RDTWCVCUSA-N
MW1816.35 g/mol
LogP35.18
Rot. Bonds14

About 23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone

23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone (PubChem CID 166593009) has the molecular formula C124H106N2O8S2 and a molecular weight of 1816.35 g/mol. Its IUPAC name is 23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone.

Molecular Properties

Compound Name23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone
PubChem CID166593009
Molecular FormulaC124H106N2O8S2
Molecular Weight1816.35 g/mol
Exact Mass1814.74
IUPAC Name23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone
SMILESCC(C)c1cc(S)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4ccc5c6cc7ccc8cc9c(cc8ccc7cc6c6ccc(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c4c56)c1ccc2c3c(Oc4ccc(C(C)(C)C)cc4)cc4c5c(cc(Oc6ccc(C(C)(C)C)cc6)c(c6ccc9c1c62)c53)C(=O)N(c1c(C(C)C)cc(S)cc1C(C)C)C4=O
InChIInChI=1S/C124H106N2O8S2/c1-61(2)87-53-77(135)54-88(62(3)4)115(87)125-117(127)95-57-99(131-73-33-25-69(26-34-73)121(9,10)11)109-83-45-41-79-91-49-65-21-23-67-51-93-81-43-47-85-106-86(48-44-82(104(81)106)94(93)52-68(67)24-22-66(65)50-92(91)80-42-46-84(105(83)103(79)80)110-100(58-96(118(125)128)107(95)113(109)110)132-74-35-27-70(28-36-74)122(12,13)14)112-102(134-76-39-31-72(32-40-76)124(18,19)20)60-98-108-97(59-101(111(85)114(108)112)133-75-37-29-71(30-38-75)123(15,16)17)119(129)126(120(98)130)116-89(63(5)6)55-78(136)56-90(116)64(7)8/h21-64,135-136H,1-20H3/b23-21-,24-22-,65-21-,66-22-,67-23-,68-24-
InChIKeySGUQLGIUOOTFOF-RDTWCVCUSA-N
XLogP35.18
TPSA111.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001816.35
LogP ≤ 535.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone?
The IUPAC name of 23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone (CID 166593009) is 23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone.
What is the SMILES notation for 23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone?
The canonical SMILES for 23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone is CC(C)c1cc(S)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4ccc5c6cc7ccc8cc9c(cc8ccc7cc6c6ccc(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c4c56)c1ccc2c3c(Oc4ccc(C(C)(C)C)cc4)cc4c5c(cc(Oc6ccc(C(C)(C)C)cc6)c(c6ccc9c1c62)c53)C(=O)N(c1c(C(C)C)cc(S)cc1C(C)C)C4=O.
What is the InChIKey of 23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone?
The InChIKey is SGUQLGIUOOTFOF-RDTWCVCUSA-N. The full InChI is InChI=1S/C124H106N2O8S2/c1-61(2)87-53-77(135)54-88(62(3)4)115(87)125-117(127)95-57-99(131-73-33-25-69(26-34-73)121(9,10)11)109-83-45-41-79-91-49-65-21-23-67-51-93-81-43-47-85-106-86(48-44-82(104(81)106)94(93)52-68(67)24-22-66(65)50-92(91)80-42-46-84(105(83)103(79)80)110-100(58-96(118(125)128)107(95)113(109)110)132-74-35-27-70(28-36-74)122(12,13)14)112-102(134-76-39-31-72(32-40-76)124(18,19)20)60-98-108-97(59-101(111(85)114(108)112)133-75-37-29-71(30-38-75)123(15,16)17)119(129)126(120(98)130)116-89(63(5)6)55-78(136)56-90(116)64(7)8/h21-64,135-136H,1-20H3/b23-21-,24-22-,65-21-,66-22-,67-23-,68-24-.
What are the key properties of 23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone?
23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone has a molecular weight of 1816.35 g/mol, XLogP of 35.18, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 23,50,58,60-tetrakis(4-tert-butylphenoxy)-19,46-bis[2,6-di(propan-2-yl)-4-sulfanylphenyl]-19,46-diazaheptadecacyclo[38.14.2.210,13.214,17.241,44.02,36.04,34.07,31.09,29.011,28.012,25.015,24.016,21.037,55.042,51.043,48.052,56]dohexaconta-1(55),2(36),3,5,7,9(29),10,12,14(60),15,17(59),21,23,25,27,30,32,34,37,39,41(58),42,44(57),48,50,52(56),53,61-octacosaene-18,20,45,47-tetrone is sourced from PubChem (CID 166593009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).