4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid

C75H76N4O8 — CID 54770421

IUPAC4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid
SMILESCCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(Cc9ccc(-c%10ccc(/C=N/c%11ccc(C(=O)O)cc%11)cc%10)cc9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
InChIInChI=1S/C75H76N4O8/c1-5-9-13-17-21-51(22-18-14-10-6-2)78-69(80)55-39-37-53-54-38-40-56-62-60(72(83)79(70(56)81)52(23-19-15-11-7-3)24-20-16-12-8-4)42-58-66(64(54)62)65-57(41-59(71(78)82)61(55)63(53)65)67-68(58)74(85)77(73(67)84)44-46-27-31-48(32-28-46)47-29-25-45(26-30-47)43-76-50-35-33-49(34-36-50)75(86)87/h25-43,51-52H,5-24,44H2,1-4H3,(H,86,87)/b76-43+
InChIKeyWVIHJUAJKWPZKT-KYEUIPBASA-N
MW1161.45 g/mol
LogP16.79
Rot. Bonds28

About 4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid

4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid (PubChem CID 54770421) has the molecular formula C75H76N4O8 and a molecular weight of 1161.45 g/mol. Its IUPAC name is 4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid
PubChem CID54770421
Molecular FormulaC75H76N4O8
Molecular Weight1161.45 g/mol
Exact Mass1160.57
IUPAC Name4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid
SMILESCCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(Cc9ccc(-c%10ccc(/C=N/c%11ccc(C(=O)O)cc%11)cc%10)cc9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
InChIInChI=1S/C75H76N4O8/c1-5-9-13-17-21-51(22-18-14-10-6-2)78-69(80)55-39-37-53-54-38-40-56-62-60(72(83)79(70(56)81)52(23-19-15-11-7-3)24-20-16-12-8-4)42-58-66(64(54)62)65-57(41-59(71(78)82)61(55)63(53)65)67-68(58)74(85)77(73(67)84)44-46-27-31-48(32-28-46)47-29-25-45(26-30-47)43-76-50-35-33-49(34-36-50)75(86)87/h25-43,51-52H,5-24,44H2,1-4H3,(H,86,87)/b76-43+
InChIKeyWVIHJUAJKWPZKT-KYEUIPBASA-N
XLogP16.79
TPSA166.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.45
LogP ≤ 516.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid with MolForge

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Related Compounds

17-[[4-(phenyliminomethyl)phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
CID 54769985
17-[[4-[5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]methyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
CID 54771327
7-[[4-(phenyliminomethyl)phenyl]methyl]-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 23642474
10,21-di(tridecan-7-yl)-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1(26),2(17),3(14),4,6,8(28),12,15,18,23(27),24-undecaene-9,11,20,22-tetrone
CID 10605260
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
17-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
CID 102479460
3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid
CID 25113924
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
CID 54768867
17-[5-(2,1,3-benzothiadiazol-4-yl)-2-pyridinyl]-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
CID 102307873
4-[(4-methylphenyl)iminomethyl]benzoic acid
CID 3402295

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid?
The IUPAC name of 4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid (CID 54770421) is 4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid?
The canonical SMILES for 4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid is CCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(Cc9ccc(-c%10ccc(/C=N/c%11ccc(C(=O)O)cc%11)cc%10)cc9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56.
What is the InChIKey of 4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid?
The InChIKey is WVIHJUAJKWPZKT-KYEUIPBASA-N. The full InChI is InChI=1S/C75H76N4O8/c1-5-9-13-17-21-51(22-18-14-10-6-2)78-69(80)55-39-37-53-54-38-40-56-62-60(72(83)79(70(56)81)52(23-19-15-11-7-3)24-20-16-12-8-4)42-58-66(64(54)62)65-57(41-59(71(78)82)61(55)63(53)65)67-68(58)74(85)77(73(67)84)44-46-27-31-48(32-28-46)47-29-25-45(26-30-47)43-76-50-35-33-49(34-36-50)75(86)87/h25-43,51-52H,5-24,44H2,1-4H3,(H,86,87)/b76-43+.
What are the key properties of 4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid?
4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid has a molecular weight of 1161.45 g/mol, XLogP of 16.79, 28 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[9,11,16,18,23,25-hexaoxo-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaen-17-yl]methyl]phenyl]phenyl]methylideneamino]benzoic acid is sourced from PubChem (CID 54770421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).