methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate

C100H72N8O8 — CID 134951847

About methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate

methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate (PubChem CID 134951847) has the molecular formula C100H72N8O8 and a molecular weight of 1513.72 g/mol. Its IUPAC name is methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate
• PubChem CID: 134951847
• Molecular Formula: C100H72N8O8
• Molecular Weight: 1513.72 g/mol
• Exact Mass: 1512.55
• IUPAC Name: methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate
• SMILES: CCc1ccc(-c2c3nc(c(-c4ccc(CC)cc4)c4ccc([nH]4)c4c5nc(c(c6ccc2[nH]6)-c2ccc(cc2)COC(=O)c2ccc(cc2)-c2c6nc(c(c7ccc([nH]7)c(-c7ccc(C(=O)OC)cc7)c7nc(c(-c8ccc(C(=O)OC)cc8)c8ccc2[nH]8)C=C7)-c2ccc(cc2)C(=O)OCc2ccc-4cc2)C=C6)C=C5)C=C3)cc1
• InChI: InChI=1S/C100H72N8O8/c1-5-57-7-15-61(16-8-57)89-73-39-40-74(101-73)90(62-17-9-58(6-2)10-18-62)76-42-44-78(103-76)92-64-21-13-60(14-22-64)56-116-100(112)72-37-29-68(30-38-72)96-86-52-50-84(107-86)94(66-25-33-70(34-26-66)98(110)114-4)82-48-47-81(105-82)93(65-23-31-69(32-24-65)97(109)113-3)83-49-51-85(106-83)95(87-53-54-88(96)108-87)67-27-35-71(36-28-67)99(111)115-55-59-11-19-63(20-12-59)91(77-43-41-75(89)102-77)79-45-46-80(92)104-79/h7-54,102-103,106-107H,5-6,55-56H2,1-4H3/b89-73-,89-75-,90-74-,90-76+,91-77-,91-79+,92-78+,92-80+,93-81+,93-83-,94-82-,94-84-,95-85-,95-87-,96-86+,96-88-
• InChIKey: RYAKQXMECSCWNO-MZKCCHDFSA-N
• XLogP: 22.69
• TPSA: 219.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.72
LogP ≤ 5	22.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate?

The IUPAC name of methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate (CID 134951847) is methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate.

What is the SMILES notation for methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate?

The canonical SMILES for methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate is CCc1ccc(-c2c3nc(c(-c4ccc(CC)cc4)c4ccc([nH]4)c4c5nc(c(c6ccc2[nH]6)-c2ccc(cc2)COC(=O)c2ccc(cc2)-c2c6nc(c(c7ccc([nH]7)c(-c7ccc(C(=O)OC)cc7)c7nc(c(-c8ccc(C(=O)OC)cc8)c8ccc2[nH]8)C=C7)-c2ccc(cc2)C(=O)OCc2ccc-4cc2)C=C6)C=C5)C=C3)cc1.

What is the InChIKey of methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate?

The InChIKey is RYAKQXMECSCWNO-MZKCCHDFSA-N. The full InChI is InChI=1S/C100H72N8O8/c1-5-57-7-15-61(16-8-57)89-73-39-40-74(101-73)90(62-17-9-58(6-2)10-18-62)76-42-44-78(103-76)92-64-21-13-60(14-22-64)56-116-100(112)72-37-29-68(30-38-72)96-86-52-50-84(107-86)94(66-25-33-70(34-26-66)98(110)114-4)82-48-47-81(105-82)93(65-23-31-69(32-24-65)97(109)113-3)83-49-51-85(106-83)95(87-53-54-88(96)108-87)67-27-35-71(36-28-67)99(111)115-55-59-11-19-63(20-12-59)91(77-43-41-75(89)102-77)79-45-46-80(92)104-79/h7-54,102-103,106-107H,5-6,55-56H2,1-4H3/b89-73-,89-75-,90-74-,90-76+,91-77-,91-79+,92-78+,92-80+,93-81+,93-83-,94-82-,94-84-,95-85-,95-87-,96-86+,96-88-.

What are the key properties of methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate?

methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate has a molecular weight of 1513.72 g/mol, XLogP of 22.69, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[45,50-bis(4-ethylphenyl)-23-(4-methoxycarbonylphenyl)-8,33-dioxo-7,34-dioxa-59,60,61,62,71,72,73,78-octazapentadecacyclo[38.14.4.413,28.22,5.29,12.229,32.236,39.114,17.119,22.124,27.141,44.146,49.151,54.155,58.167,70]octaheptaconta-1(54),2(77),3,5(76),9,11,13,15,17,19(72),20,22,24,26,28(67),29(66),30,32(65),36(64),37,39(63),40(58),41,43,45,47,49(61),50,52,55(59),56,68,70(78),74-tetratriacontaen-18-yl]benzoate is sourced from PubChem (CID 134951847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).