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

C68H72N4O6 — CID 54769985

IUPAC17-[[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
SMILESCCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(Cc9ccc(/C=N/c%10ccccc%10)cc9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
InChIInChI=1S/C68H72N4O6/c1-5-9-13-20-26-45(27-21-14-10-6-2)71-63(73)49-36-34-47-48-35-37-50-56-54(66(76)72(64(50)74)46(28-22-15-11-7-3)29-23-16-12-8-4)39-52-60(58(48)56)59-51(38-53(65(71)75)55(49)57(47)59)61-62(52)68(78)70(67(61)77)41-43-32-30-42(31-33-43)40-69-44-24-18-17-19-25-44/h17-19,24-25,30-40,45-46H,5-16,20-23,26-29,41H2,1-4H3/b69-40+
InChIKeyZQKCGIABIYWAGL-QUBIWRQQSA-N
MW1041.35 g/mol
LogP15.43
Rot. Bonds26

About 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

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 (PubChem CID 54769985) has the molecular formula C68H72N4O6 and a molecular weight of 1041.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[[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
PubChem CID54769985
Molecular FormulaC68H72N4O6
Molecular Weight1041.35 g/mol
Exact Mass1040.55
IUPAC Name17-[[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
SMILESCCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(Cc9ccc(/C=N/c%10ccccc%10)cc9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56
InChIInChI=1S/C68H72N4O6/c1-5-9-13-20-26-45(27-21-14-10-6-2)71-63(73)49-36-34-47-48-35-37-50-56-54(66(76)72(64(50)74)46(28-22-15-11-7-3)29-23-16-12-8-4)39-52-60(58(48)56)59-51(38-53(65(71)75)55(49)57(47)59)61-62(52)68(78)70(67(61)77)41-43-32-30-42(31-33-43)40-69-44-24-18-17-19-25-44/h17-19,24-25,30-40,45-46H,5-16,20-23,26-29,41H2,1-4H3/b69-40+
InChIKeyZQKCGIABIYWAGL-QUBIWRQQSA-N
XLogP15.43
TPSA129.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.35
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone
CID 122214008
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
diethyl 10,21-di(nonan-5-yl)-9,11,20,22-tetraoxo-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1,3,5(26),6,8(28),12,14,16,18,23(27),24-undecaene-15,16-dicarboxylate
CID 10557350
17-[4-(2,1,3-benzoxadiazol-4-yl)phenyl]-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 102307872
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
5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone
CID 132594816
7-tridecan-7-yl-7,18,19,21,22-pentazaoctacyclo[14.10.2.22,5.03,12.04,9.013,27.017,22.024,28]triaconta-1(26),2(30),3(12),4(9),5(29),10,13(27),14,16(28),17,24-undecaene-6,8,20,23-tetrone
CID 46849649

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c(=O)n(C(CCCCCC)CCCCCC)c(=O)c6cc7c8c(=O)n(Cc9ccc(/C=N/c%10ccccc%10)cc9)c(=O)c8c8cc(c1=O)c2c3c8c7c4c56.
What is the InChIKey of 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?
The InChIKey is ZQKCGIABIYWAGL-QUBIWRQQSA-N. The full InChI is InChI=1S/C68H72N4O6/c1-5-9-13-20-26-45(27-21-14-10-6-2)71-63(73)49-36-34-47-48-35-37-50-56-54(66(76)72(64(50)74)46(28-22-15-11-7-3)29-23-16-12-8-4)39-52-60(58(48)56)59-51(38-53(65(71)75)55(49)57(47)59)61-62(52)68(78)70(67(61)77)41-43-32-30-42(31-33-43)40-69-44-24-18-17-19-25-44/h17-19,24-25,30-40,45-46H,5-16,20-23,26-29,41H2,1-4H3/b69-40+.
What are the key properties of 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?
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 has a molecular weight of 1041.35 g/mol, XLogP of 15.43, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54769985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).