7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C64H58N2O4 — CID 102107213

IUPAC7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCN1C(=O)c2c(-c3ccccc3)cc3c4cc(-c5ccccc5)c5c6c(c(-c7ccccc7)cc(c7cc(-c8ccccc8)c(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O
InChIInChI=1S/C64H58N2O4/c1-3-5-7-9-11-25-35-65-61(67)55-45(41-27-17-13-18-28-41)37-49-51-39-47(43-31-21-15-22-32-43)57-60-54(51)52(50-38-46(42-29-19-14-20-30-42)56(62(65)68)59(55)53(49)50)40-48(44-33-23-16-24-34-44)58(60)64(70)66(63(57)69)36-26-12-10-8-6-4-2/h13-24,27-34,37-40H,3-12,25-26,35-36H2,1-2H3
InChIKeyIQMYLLFVDFSBSX-UHFFFAOYSA-N
MW919.18 g/mol
LogP16.32
Rot. Bonds18

About 7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 102107213) has the molecular formula C64H58N2O4 and a molecular weight of 919.18 g/mol. Its IUPAC name is 7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
PubChem CID102107213
Molecular FormulaC64H58N2O4
Molecular Weight919.18 g/mol
Exact Mass918.44
IUPAC Name7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCN1C(=O)c2c(-c3ccccc3)cc3c4cc(-c5ccccc5)c5c6c(c(-c7ccccc7)cc(c7cc(-c8ccccc8)c(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O
InChIInChI=1S/C64H58N2O4/c1-3-5-7-9-11-25-35-65-61(67)55-45(41-27-17-13-18-28-41)37-49-51-39-47(43-31-21-15-22-32-43)57-60-54(51)52(50-38-46(42-29-19-14-20-30-42)56(62(65)68)59(55)53(49)50)40-48(44-33-23-16-24-34-44)58(60)64(70)66(63(57)69)36-26-12-10-8-6-4-2/h13-24,27-34,37-40H,3-12,25-26,35-36H2,1-2H3
InChIKeyIQMYLLFVDFSBSX-UHFFFAOYSA-N
XLogP16.32
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.18
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 102107213) is 7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CCCCCCCCN1C(=O)c2c(-c3ccccc3)cc3c4cc(-c5ccccc5)c5c6c(c(-c7ccccc7)cc(c7cc(-c8ccccc8)c(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O.
What is the InChIKey of 7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The InChIKey is IQMYLLFVDFSBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58N2O4/c1-3-5-7-9-11-25-35-65-61(67)55-45(41-27-17-13-18-28-41)37-49-51-39-47(43-31-21-15-22-32-43)57-60-54(51)52(50-38-46(42-29-19-14-20-30-42)56(62(65)68)59(55)53(49)50)40-48(44-33-23-16-24-34-44)58(60)64(70)66(63(57)69)36-26-12-10-8-6-4-2/h13-24,27-34,37-40H,3-12,25-26,35-36H2,1-2H3.
What are the key properties of 7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 919.18 g/mol, XLogP of 16.32, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dioctyl-10,15,21,25-tetraphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102107213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).