7,18-bis(2-ethylhexyl)-11,22-diphenyl-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

C52H50N2O4 — CID 122395305

IUPAC7,18-bis(2-ethylhexyl)-11,22-diphenyl-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
SMILESCCCCC(CC)CN1C(=O)c2ccc3c4c(-c5ccccc5)cc5c6c(ccc(c7c(-c8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(CC(CC)CCCC)C5=O
InChIInChI=1S/C52H50N2O4/c1-5-9-17-31(7-3)29-53-49(55)37-25-23-35-44-40(34-21-15-12-16-22-34)28-42-46-38(50(56)54(52(42)58)30-32(8-4)18-10-6-2)26-24-36(48(44)46)43-39(33-19-13-11-14-20-33)27-41(51(53)57)45(37)47(35)43/h11-16,19-28,31-32H,5-10,17-18,29-30H2,1-4H3
InChIKeyMTBTVIFNJNUGAD-UHFFFAOYSA-N
MW766.98 g/mol
LogP12.70
Rot. Bonds14

About 7,18-bis(2-ethylhexyl)-11,22-diphenyl-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(2-ethylhexyl)-11,22-diphenyl-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 122395305) has the molecular formula C52H50N2O4 and a molecular weight of 766.98 g/mol. Its IUPAC name is 7,18-bis(2-ethylhexyl)-11,22-diphenyl-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(2-ethylhexyl)-11,22-diphenyl-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 CID122395305
Molecular FormulaC52H50N2O4
Molecular Weight766.98 g/mol
Exact Mass766.38
IUPAC Name7,18-bis(2-ethylhexyl)-11,22-diphenyl-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
SMILESCCCCC(CC)CN1C(=O)c2ccc3c4c(-c5ccccc5)cc5c6c(ccc(c7c(-c8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(CC(CC)CCCC)C5=O
InChIInChI=1S/C52H50N2O4/c1-5-9-17-31(7-3)29-53-49(55)37-25-23-35-44-40(34-21-15-12-16-22-34)28-42-46-38(50(56)54(52(42)58)30-32(8-4)18-10-6-2)26-24-36(48(44)46)43-39(33-19-13-11-14-20-33)27-41(51(53)57)45(37)47(35)43/h11-16,19-28,31-32H,5-10,17-18,29-30H2,1-4H3
InChIKeyMTBTVIFNJNUGAD-UHFFFAOYSA-N
XLogP12.70
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.98
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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(2-ethylhexyl)-11,22-diphenyl-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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Related Compounds

7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
2-(2-ethylhexyl)-6-octoxy-7-phenylbenzo[de]isoquinoline-1,3-dione
CID 137492216
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-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 130332709
6-(2-ethylhexyl)-13-[3-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132938430
11,14,22,26-tetrachloro-7,18-bis(2-ethylhexyl)-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 59194256
2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione
CID 126632900
7-ethynyl-18-octyl-11-phenyl-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 87584740
2-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 102432935
2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione
CID 54531572
6-(2-ethylhexyl)-13-(2-methylbutyl)-7,14-bis(sulfanylidene)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,12-dione;6-(2-ethylhexyl)-13-(2-methylbutyl)-14-sulfanylidene-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12-trione
CID 123611859

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(2-ethylhexyl)-11,22-diphenyl-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(2-ethylhexyl)-11,22-diphenyl-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 122395305) is 7,18-bis(2-ethylhexyl)-11,22-diphenyl-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(2-ethylhexyl)-11,22-diphenyl-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(2-ethylhexyl)-11,22-diphenyl-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 CCCCC(CC)CN1C(=O)c2ccc3c4c(-c5ccccc5)cc5c6c(ccc(c7c(-c8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(CC(CC)CCCC)C5=O.
What is the InChIKey of 7,18-bis(2-ethylhexyl)-11,22-diphenyl-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 MTBTVIFNJNUGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N2O4/c1-5-9-17-31(7-3)29-53-49(55)37-25-23-35-44-40(34-21-15-12-16-22-34)28-42-46-38(50(56)54(52(42)58)30-32(8-4)18-10-6-2)26-24-36(48(44)46)43-39(33-19-13-11-14-20-33)27-41(51(53)57)45(37)47(35)43/h11-16,19-28,31-32H,5-10,17-18,29-30H2,1-4H3.
What are the key properties of 7,18-bis(2-ethylhexyl)-11,22-diphenyl-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(2-ethylhexyl)-11,22-diphenyl-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 766.98 g/mol, XLogP of 12.70, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(2-ethylhexyl)-11,22-diphenyl-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 122395305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).