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

C56H37NO2 — CID 171432581

IUPAC9-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
SMILESCC(C)(C)c1ccc2c(c1)cc1c3cc4c(cc3n3c5cc6c(cc5c2c13)C1c2ccccc2C(C6=O)c2ccccc21)C(=O)C1c2ccccc2C4c2ccccc21
InChIInChI=1S/C56H37NO2/c1-56(2,3)29-20-21-30-28(22-29)23-42-39-24-40-43(54(58)51-35-16-8-4-12-31(35)48(40)32-13-5-9-17-36(32)51)26-46(39)57-47-27-44-41(25-45(47)50(30)53(42)57)49-33-14-6-10-18-37(33)52(55(44)59)38-19-11-7-15-34(38)49/h4-27,48-49,51-52H,1-3H3
InChIKeyGIWSLBUXRHIZFZ-UHFFFAOYSA-N
MW755.92 g/mol
LogP12.93
Rot. Bonds

About 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

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 (PubChem CID 171432581) has the molecular formula C56H37NO2 and a molecular weight of 755.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID171432581
Molecular FormulaC56H37NO2
Molecular Weight755.92 g/mol
Exact Mass755.28
IUPAC Name9-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
SMILESCC(C)(C)c1ccc2c(c1)cc1c3cc4c(cc3n3c5cc6c(cc5c2c13)C1c2ccccc2C(C6=O)c2ccccc21)C(=O)C1c2ccccc2C4c2ccccc21
InChIInChI=1S/C56H37NO2/c1-56(2,3)29-20-21-30-28(22-29)23-42-39-24-40-43(54(58)51-35-16-8-4-12-31(35)48(40)32-13-5-9-17-36(32)51)26-46(39)57-47-27-44-41(25-45(47)50(30)53(42)57)49-33-14-6-10-18-37(33)52(55(44)59)38-19-11-7-15-34(38)49/h4-27,48-49,51-52H,1-3H3
InChIKeyGIWSLBUXRHIZFZ-UHFFFAOYSA-N
XLogP12.93
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.92
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
27-oxo-7-oxa-31-azapentadecacyclo[34.6.6.619,26.14,31.02,35.03,32.06,14.08,13.016,30.018,28.020,25.037,42.043,48.015,49.050,55]pentapentaconta-2(35),3(32),4,6(14),8,10,12,15(49),16,18(28),20,22,24,29,33,37,39,41,43,45,47,50,52,54-tetracosaene-34-carbonitrile
CID 171410748
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
6-tert-butyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 176726906
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
34-oxospiro[30-azatetradecacyclo[33.6.6.15,30.119,23.121,25.02,33.04,31.07,15.08,13.017,29.018,26.036,41.042,47.016,48]pentaconta-2(33),3,5,7(15),8,10,12,16(48),17(29),18(26),27,31,36,38,40,42,44,46-octadecaene-14,9'-fluorene]-27-carbonitrile
CID 171410867
9,14,24-tritert-butyl-N,N-diphenyl-5,20-diazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.029,34.016,36]hexatriaconta-1(35),2(19),3,6(11),7,9,12(36),13,15,17,21(26),22,24,27,29,31,33-heptadecaen-7-amine
CID 169055974
33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile
CID 176770789
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
17-azaheptacyclo[15.10.1.02,7.09,28.010,15.018,27.020,25]octacosa-1(28),2,4,6,8,10,12,14,18,20,22,24,26-tridecaen-16-one
CID 137401452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)cc1c3cc4c(cc3n3c5cc6c(cc5c2c13)C1c2ccccc2C(C6=O)c2ccccc21)C(=O)C1c2ccccc2C4c2ccccc21.
What is the InChIKey of 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?
The InChIKey is GIWSLBUXRHIZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37NO2/c1-56(2,3)29-20-21-30-28(22-29)23-42-39-24-40-43(54(58)51-35-16-8-4-12-31(35)48(40)32-13-5-9-17-36(32)51)26-46(39)57-47-27-44-41(25-45(47)50(30)53(42)57)49-33-14-6-10-18-37(33)52(55(44)59)38-19-11-7-15-34(38)49/h4-27,48-49,51-52H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 755.92 g/mol, XLogP of 12.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171432581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).