3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid

C134H110N2O12 — CID 155761025

About 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid

3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid (PubChem CID 155761025) has the molecular formula C134H110N2O12 and a molecular weight of 1940.36 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid
• PubChem CID: 155761025
• Molecular Formula: C134H110N2O12
• Molecular Weight: 1940.36 g/mol
• Exact Mass: 1938.81
• IUPAC Name: 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid
• SMILES: CC(C)c1cc(OC=O)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4ccc5c6c(ccc(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)-c1cc2cc3c(cc2cc1-5)/C=C\c1cc2cc4c(cc2cc1/C=C\3)-c1ccc2c3c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7ccc-4c1c72)c63)C(=O)N(c1c(C(C)C)cc(C(=O)O)cc1C(C)C)C5=O
• InChI: InChI=1S/C134H110N2O12/c1-66(2)96-57-78(130(142)143)58-97(67(3)4)124(96)135-126(138)104-61-108(145-83-33-25-79(26-34-83)131(9,10)11)118-92-45-41-88-100-53-74-49-70-21-23-72-51-76-55-102-90-43-47-94-115-95(48-44-91(113(90)115)103(102)56-77(76)52-73(72)24-22-71(70)50-75(74)54-101(100)89-42-46-93(114(92)112(88)89)119-109(62-105(127(135)139)116(104)122(118)119)146-84-35-27-80(28-36-84)132(12,13)14)121-111(148-86-39-31-82(32-40-86)134(18,19)20)64-107-117-106(63-110(120(94)123(117)121)147-85-37-29-81(30-38-85)133(15,16)17)128(140)136(129(107)141)125-98(68(5)6)59-87(144-65-137)60-99(125)69(7)8/h21-69H,1-20H3,(H,142,143)/b23-21-,24-22-,70-21-,71-22-,72-23-,73-24-
• InChIKey: GFLXHMWDIROKLA-KRVSADLLSA-N
• XLogP: 35.73
• TPSA: 175.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.36
LogP ≤ 5	35.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid?

The IUPAC name of 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid (CID 155761025) is 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid.

What is the SMILES notation for 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid?

The canonical SMILES for 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid is CC(C)c1cc(OC=O)cc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4ccc5c6c(ccc(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)-c1cc2cc3c(cc2cc1-5)/C=C\c1cc2cc4c(cc2cc1/C=C\3)-c1ccc2c3c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7ccc-4c1c72)c63)C(=O)N(c1c(C(C)C)cc(C(=O)O)cc1C(C)C)C5=O.

What is the InChIKey of 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid?

The InChIKey is GFLXHMWDIROKLA-KRVSADLLSA-N. The full InChI is InChI=1S/C134H110N2O12/c1-66(2)96-57-78(130(142)143)58-97(67(3)4)124(96)135-126(138)104-61-108(145-83-33-25-79(26-34-83)131(9,10)11)118-92-45-41-88-100-53-74-49-70-21-23-72-51-76-55-102-90-43-47-94-115-95(48-44-91(113(90)115)103(102)56-77(76)52-73(72)24-22-71(70)50-75(74)54-101(100)89-42-46-93(114(92)112(88)89)119-109(62-105(127(135)139)116(104)122(118)119)146-84-35-27-80(28-36-84)132(12,13)14)121-111(148-86-39-31-82(32-40-86)134(18,19)20)64-107-117-106(63-110(120(94)123(117)121)147-85-37-29-81(30-38-85)133(15,16)17)128(140)136(129(107)141)125-98(68(5)6)59-87(144-65-137)60-99(125)69(7)8/h21-69H,1-20H3,(H,142,143)/b23-21-,24-22-,70-21-,71-22-,72-23-,73-24-.

What are the key properties of 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid?

3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid has a molecular weight of 1940.36 g/mol, XLogP of 35.73, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-di(propan-2-yl)-4-[27,58,66,68-tetrakis(4-tert-butylphenoxy)-54-[4-formyloxy-2,6-di(propan-2-yl)phenyl]-22,24,53,55-tetraoxo-23,54-diazanonadecacyclo[46.14.2.214,17.218,21.249,52.02,44.04,42.06,40.09,37.011,35.013,33.015,32.016,29.019,28.020,25.045,63.050,59.051,56.060,64]heptaconta-1(63),2(44),3,5,7,9,11,13(33),14,16,18(68),19,21(67),25,27,29,31,34,36,38,40,42,45,47,49(66),50,52(65),56,58,60(64),61,69-dotriacontaen-23-yl]benzoic acid is sourced from PubChem (CID 155761025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).