28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione

C58H37NO2 — CID 167125386

IUPAC28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione
SMILESCC(C)(C)c1ccc2c(c1)cc1c3cc4c(cc3n3c5cc6c(cc5c2c13)C1c2ccccc2C12c1ccccc1C2C6=O)C(=O)C1c2ccccc2C12c1ccccc1C42
InChIInChI=1S/C58H37NO2/c1-56(2,3)29-20-21-30-28(22-29)23-38-35-24-36-39(54(60)51-33-14-6-10-18-44(33)57(51)42-16-8-4-12-31(42)49(36)57)26-46(35)59-47-27-40-37(25-41(47)48(30)53(38)59)50-32-13-5-9-17-43(32)58(50)45-19-11-7-15-34(45)52(58)55(40)61/h4-27,49-52H,1-3H3
InChIKeyPKIAMWQPMTZGTG-UHFFFAOYSA-N
MW779.94 g/mol
LogP12.74
Rot. Bonds

About 28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione

28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione (PubChem CID 167125386) has the molecular formula C58H37NO2 and a molecular weight of 779.94 g/mol. Its IUPAC name is 28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione.

Molecular Properties

Compound Name28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione
PubChem CID167125386
Molecular FormulaC58H37NO2
Molecular Weight779.94 g/mol
Exact Mass779.28
IUPAC Name28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione
SMILESCC(C)(C)c1ccc2c(c1)cc1c3cc4c(cc3n3c5cc6c(cc5c2c13)C1c2ccccc2C12c1ccccc1C2C6=O)C(=O)C1c2ccccc2C12c1ccccc1C42
InChIInChI=1S/C58H37NO2/c1-56(2,3)29-20-21-30-28(22-29)23-38-35-24-36-39(54(60)51-33-14-6-10-18-44(33)57(51)42-16-8-4-12-31(42)49(36)57)26-46(35)59-47-27-40-37(25-41(47)48(30)53(38)59)50-32-13-5-9-17-43(32)58(50)45-19-11-7-15-34(45)52(58)55(40)61/h4-27,49-52H,1-3H3
InChIKeyPKIAMWQPMTZGTG-UHFFFAOYSA-N
XLogP12.74
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.94
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione with MolForge

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Related Compounds

9-tert-butyl-29-azatetradecacyclo[32.6.6.617,24.15,29.02,32.04,30.06,11.014,28.016,26.018,23.035,40.041,46.013,47.048,53]tripentaconta-2(32),3,5,7,9,11,13(47),14,16(26),18,20,22,27,30,35,37,39,41,43,45,48,50,52-tricosaene-25,33-dione
CID 171432581
29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione
CID 164528524
26,26-dimethyl-1-azaoctadecacyclo[37.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,62.025,37.027,36.029,34.040,61.042,59.043,50.044,49.050,57.051,56]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(62),25(37),27,29,31,33,35,38,40,42(59),44,46,48,51,53,55,60-hexacosaene-5,58-dione
CID 167125410
CID 167124732
CID 167124732
26,26-dimethyl-1-azaheptadecacyclo[33.22.1.02,23.04,21.06,20.07,12.013,20.014,19.024,58.025,33.027,32.036,57.038,55.039,46.039,53.040,45.047,52]octapentaconta-2,4(21),7,9,11,14,16,18,22,24(58),25(33),27,29,31,34,36,38(55),40,42,44,47,49,51,56-tetracosaene-5,54-dione
CID 167125452
CID 164528475
CID 164528475
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
43-oxa-18-azaoctadecacyclo[46.6.6.210,13.16,18.02,47.03,44.04,42.07,17.09,15.019,40.021,38.023,37.024,29.030,37.031,36.049,54.055,60.041,61]trihexaconta-2(47),3(44),4(42),5,7,9(15),16,19,21(38),24,26,28,31,33,35,39,41(61),45,49,51,53,55,57,59-tetracosaene-14,22-dione
CID 164528548
1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione
CID 169156700
7-phenyl-7,21,50-triazanonadecacyclo[53.2.2.213,16.226,29.242,45.15,50.19,33.02,53.04,51.06,36.08,35.010,20.012,18.022,32.024,30.039,49.041,47.021,63.038,60]heptahexaconta-2(53),3,5,8,10,12(18),19,22,24(30),31,33(63),34,36,38(60),39,41(47),48,51-octadecaene-17,25,46,54-tetrone
CID 164528431
1,17,19,19,23,33,37,37-octamethyl-9-phenyl-28-azadodecacyclo[31.5.2.217,23.15,28.02,31.04,29.06,11.014,27.016,25.018,22.034,38.013,41]tritetraconta-2(31),3,5,7,9,11,13(41),14,16(25),26,29-undecaene-24,32-dione
CID 167125447
9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene
CID 155399071

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione?
The IUPAC name of 28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione (CID 167125386) is 28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione.
What is the SMILES notation for 28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione?
The canonical SMILES for 28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione is CC(C)(C)c1ccc2c(c1)cc1c3cc4c(cc3n3c5cc6c(cc5c2c13)C1c2ccccc2C12c1ccccc1C2C6=O)C(=O)C1c2ccccc2C12c1ccccc1C42.
What is the InChIKey of 28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione?
The InChIKey is PKIAMWQPMTZGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NO2/c1-56(2,3)29-20-21-30-28(22-29)23-38-35-24-36-39(54(60)51-33-14-6-10-18-44(33)57(51)42-16-8-4-12-31(42)49(36)57)26-46(35)59-47-27-40-37(25-41(47)48(30)53(38)59)50-32-13-5-9-17-43(32)58(50)45-19-11-7-15-34(45)52(58)55(40)61/h4-27,49-52H,1-3H3.
What are the key properties of 28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione?
28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione has a molecular weight of 779.94 g/mol, XLogP of 12.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-tert-butyl-1-azahexadecacyclo[30.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,55.025,30.033,54.035,52.036,43.037,42.043,50.044,49]pentapentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28,30,32(55),33,35(52),37,39,41,44,46,48,53-tricosaene-5,51-dione is sourced from PubChem (CID 167125386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).