14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione

C45H34N2O3 — CID 164528276

IUPAC14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1cc2c(c4ccccc4c(=O)n2-c2ccccc2)c2c4cc5c(cc4n3c12)C(=O)C1CCC5CC1
InChIInChI=1S/C45H34N2O3/c48-43-25-14-10-23(11-15-25)30-18-32-33-20-39-40(28-8-4-5-9-29(28)45(50)46(39)27-6-2-1-3-7-27)41-36-19-31-24-12-16-26(17-13-24)44(49)35(31)22-38(36)47(42(33)41)37(32)21-34(30)43/h1-9,18-26H,10-17H2
InChIKeyZFLUHBBCGABWQJ-UHFFFAOYSA-N
MW650.78 g/mol
LogP10.23
Rot. Bonds1

About 14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione

14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione (PubChem CID 164528276) has the molecular formula C45H34N2O3 and a molecular weight of 650.78 g/mol. Its IUPAC name is 14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione.

Molecular Properties

Compound Name14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione
PubChem CID164528276
Molecular FormulaC45H34N2O3
Molecular Weight650.78 g/mol
Exact Mass650.26
IUPAC Name14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1cc2c(c4ccccc4c(=O)n2-c2ccccc2)c2c4cc5c(cc4n3c12)C(=O)C1CCC5CC1
InChIInChI=1S/C45H34N2O3/c48-43-25-14-10-23(11-15-25)30-18-32-33-20-39-40(28-8-4-5-9-29(28)45(50)46(39)27-6-2-1-3-7-27)41-36-19-31-24-12-16-26(17-13-24)44(49)35(31)22-38(36)47(42(33)41)37(32)21-34(30)43/h1-9,18-26H,10-17H2
InChIKeyZFLUHBBCGABWQJ-UHFFFAOYSA-N
XLogP10.23
TPSA60.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione with MolForge

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Related Compounds

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
7,27-bis(1-adamantyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
CID 176762967
CID 169156669
CID 169156669
24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one
CID 164528148
18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione
CID 167124588
12,12,13,13,14,14-hexafluoro-7-(2,4,6-triphenylphenyl)-16,19-diazaoctacyclo[22.2.2.15,9.02,22.04,20.010,18.011,15.019,29]nonacosa-2(22),3,5(29),6,8,10,15,17,20-nonaen-23-one
CID 167125538
42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione
CID 167125525
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
6-tert-butyl-26-[2,4,6-tri(propan-2-yl)phenyl]-12,32-diazatridecacyclo[35.2.2.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.08,42.028,43]pentatetraconta-2(36),3(33),4,6,8(42),9(31),10,13,15(21),22,24(43),25,27,29,34-pentadecaen-16-one
CID 176762917
28-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-18-carbazol-9-yl-9-phenyl-9,23-diazanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene
CID 167065798
9,15-diphenyl-9,15,26,30-tetrazatridecacyclo[24.18.1.130,37.02,10.03,8.012,45.013,25.014,22.016,21.027,44.029,42.031,36.041,46]hexatetraconta-1(45),2(10),3,5,7,11,13(25),14(22),16,18,20,23,27(44),28,31,33,35,37(46),38,40,42-henicosaene;12,23-diphenyl-1,12,23,41-tetrazatridecacyclo[24.18.1.130,34.02,14.05,13.06,11.015,45.016,24.017,22.027,44.029,42.035,40.041,46]hexatetraconta-2(14),3,5(13),6,8,10,15(45),16(24),17,19,21,25,27(44),28,30,32,34(46),35,37,39,42-henicosaene;13,38-diphenyl-13,23,27,38-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,28(40),29,31(39),32,34,36,41,43-henicosaene;16,30-diphenyl-1,5,16,30-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.029,37.031,36.038,45.039,44.023,46]hexatetraconta-2(26),3,6(18),7,9(17),10,12,14,19,21,23(46),24,27,29(37),31,33,35,38(45),39,41,43-henicosaene;16,34-diphenyl-1,5,16,34-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.031,45.032,44.033,41.035,40.023,46]hexatetraconta-2(26),3,6(18),7,9(17),10,12,14,19,21,23(46),24,27(45),28,30,32(44),33(41),35,37,39,42-henicosaene
CID 163902636
25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile
CID 169156640

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione?
The IUPAC name of 14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione (CID 164528276) is 14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione.
What is the SMILES notation for 14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione?
The canonical SMILES for 14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione is O=C1c2cc3c(cc2C2CCC1CC2)c1cc2c(c4ccccc4c(=O)n2-c2ccccc2)c2c4cc5c(cc4n3c12)C(=O)C1CCC5CC1.
What is the InChIKey of 14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione?
The InChIKey is ZFLUHBBCGABWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2O3/c48-43-25-14-10-23(11-15-25)30-18-32-33-20-39-40(28-8-4-5-9-29(28)45(50)46(39)27-6-2-1-3-7-27)41-36-19-31-24-12-16-26(17-13-24)44(49)35(31)22-38(36)47(42(33)41)37(32)21-34(30)43/h1-9,18-26H,10-17H2.
What are the key properties of 14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione?
14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione has a molecular weight of 650.78 g/mol, XLogP of 10.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione is sourced from PubChem (CID 164528276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).