7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C68H80N4O4 — CID 11297662

IUPAC7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCCCCCc1ccc(N2C(=O)c3ccc4c5c(N6CCCC6)cc6c7c(ccc(c8c(N9CCCC9)cc(c3c48)C2=O)c75)C(=O)N(c2ccc(CCCCCCCCCCCC)cc2)C6=O)cc1
InChIInChI=1S/C68H80N4O4/c1-3-5-7-9-11-13-15-17-19-21-27-47-29-33-49(34-30-47)71-65(73)53-39-37-51-62-58(70-43-25-26-44-70)46-56-60-54(40-38-52(64(60)62)61-57(69-41-23-24-42-69)45-55(67(71)75)59(53)63(51)61)66(74)72(68(56)76)50-35-31-48(32-36-50)28-22-20-18-16-14-12-10-8-6-4-2/h29-40,45-46H,3-28,41-44H2,1-2H3
InChIKeyILULPILMOUJQNN-UHFFFAOYSA-N
MW1017.41 g/mol
LogP17.47
Rot. Bonds26

About 7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 11297662) has the molecular formula C68H80N4O4 and a molecular weight of 1017.41 g/mol. Its IUPAC name is 7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID11297662
Molecular FormulaC68H80N4O4
Molecular Weight1017.41 g/mol
Exact Mass1016.62
IUPAC Name7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCCCCCc1ccc(N2C(=O)c3ccc4c5c(N6CCCC6)cc6c7c(ccc(c8c(N9CCCC9)cc(c3c48)C2=O)c75)C(=O)N(c2ccc(CCCCCCCCCCCC)cc2)C6=O)cc1
InChIInChI=1S/C68H80N4O4/c1-3-5-7-9-11-13-15-17-19-21-27-47-29-33-49(34-30-47)71-65(73)53-39-37-51-62-58(70-43-25-26-44-70)46-56-60-54(40-38-52(64(60)62)61-57(69-41-23-24-42-69)45-55(67(71)75)59(53)63(51)61)66(74)72(68(56)76)50-35-31-48(32-36-50)28-22-20-18-16-14-12-10-8-6-4-2/h29-40,45-46H,3-28,41-44H2,1-2H3
InChIKeyILULPILMOUJQNN-UHFFFAOYSA-N
XLogP17.47
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.41
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 11297662) is 7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CCCCCCCCCCCCc1ccc(N2C(=O)c3ccc4c5c(N6CCCC6)cc6c7c(ccc(c8c(N9CCCC9)cc(c3c48)C2=O)c75)C(=O)N(c2ccc(CCCCCCCCCCCC)cc2)C6=O)cc1.
What is the InChIKey of 7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is ILULPILMOUJQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H80N4O4/c1-3-5-7-9-11-13-15-17-19-21-27-47-29-33-49(34-30-47)71-65(73)53-39-37-51-62-58(70-43-25-26-44-70)46-56-60-54(40-38-52(64(60)62)61-57(69-41-23-24-42-69)45-55(67(71)75)59(53)63(51)61)66(74)72(68(56)76)50-35-31-48(32-36-50)28-22-20-18-16-14-12-10-8-6-4-2/h29-40,45-46H,3-28,41-44H2,1-2H3.
What are the key properties of 7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 1017.41 g/mol, XLogP of 17.47, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(4-dodecylphenyl)-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 11297662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).