6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one

C55H42N2O — CID 167124952

IUPAC6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one
SMILESCC1(C)c2ccccc2C(C)(C)c2c1ncc1c2c2c3cc(c4c5cc6c(cc5n1c42)C(=O)C1c2ccccc2C12c1ccccc1C62)CCc1cccc(c1)CC3
InChIInChI=1S/C55H42N2O/c1-53(2)40-18-9-10-19-41(40)54(3,4)52-49(53)46-43(28-56-52)57-42-27-36-35(47-33-14-5-7-16-38(33)55(47)39-17-8-6-15-34(39)48(55)51(36)58)26-37(42)44-31-22-20-29-12-11-13-30(24-29)21-23-32(25-31)45(46)50(44)57/h5-19,24-28,47-48H,20-23H2,1-4H3
InChIKeyXQLFNSLOFZVGKB-UHFFFAOYSA-N
MW746.95 g/mol
LogP11.81
Rot. Bonds

About 6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one

6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one (PubChem CID 167124952) has the molecular formula C55H42N2O and a molecular weight of 746.95 g/mol. Its IUPAC name is 6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one.

Molecular Properties

Compound Name6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one
PubChem CID167124952
Molecular FormulaC55H42N2O
Molecular Weight746.95 g/mol
Exact Mass746.33
IUPAC Name6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one
SMILESCC1(C)c2ccccc2C(C)(C)c2c1ncc1c2c2c3cc(c4c5cc6c(cc5n1c42)C(=O)C1c2ccccc2C12c1ccccc1C62)CCc1cccc(c1)CC3
InChIInChI=1S/C55H42N2O/c1-53(2)40-18-9-10-19-41(40)54(3,4)52-49(53)46-43(28-56-52)57-42-27-36-35(47-33-14-5-7-16-38(33)55(47)39-17-8-6-15-34(39)48(55)51(36)58)26-37(42)44-31-22-20-29-12-11-13-30(24-29)21-23-32(25-31)45(46)50(44)57/h5-19,24-28,47-48H,20-23H2,1-4H3
InChIKeyXQLFNSLOFZVGKB-UHFFFAOYSA-N
XLogP11.81
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one?
The IUPAC name of 6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one (CID 167124952) is 6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one.
What is the SMILES notation for 6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one?
The canonical SMILES for 6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one is CC1(C)c2ccccc2C(C)(C)c2c1ncc1c2c2c3cc(c4c5cc6c(cc5n1c42)C(=O)C1c2ccccc2C12c1ccccc1C62)CCc1cccc(c1)CC3.
What is the InChIKey of 6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one?
The InChIKey is XQLFNSLOFZVGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N2O/c1-53(2)40-18-9-10-19-41(40)54(3,4)52-49(53)46-43(28-56-52)57-42-27-36-35(47-33-14-5-7-16-38(33)55(47)39-17-8-6-15-34(39)48(55)51(36)58)26-37(42)44-31-22-20-29-12-11-13-30(24-29)21-23-32(25-31)45(46)50(44)57/h5-19,24-28,47-48H,20-23H2,1-4H3.
What are the key properties of 6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one?
6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one has a molecular weight of 746.95 g/mol, XLogP of 11.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,13,13-tetramethyl-1,4-diazatetradecacyclo[26.22.1.117,27.120,24.02,15.05,14.07,12.016,51.029,50.031,48.032,39.033,38.039,46.040,45]tripentaconta-2,4,7,9,11,14,16,20,22,24(53),27(52),28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-47-one is sourced from PubChem (CID 167124952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).