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

C70H55N3O4 — CID 164528431

IUPAC7-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
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1cc2c4cc5c6cc7c(cc6n6c8cc9c(cc8c(c4n(-c4ccccc4)c2c2c4cc8c(cc4n3c12)C(=O)C1CCC8CC1)c56)C1CCC(CC1)C9=O)C(=O)C1CCC7CC1
InChIInChI=1S/C70H55N3O4/c74-67-36-14-6-32(7-15-36)41-22-45-47-26-49-50-27-48-46-23-42-33-8-16-37(17-9-33)68(75)52(42)29-58(46)73-60-31-54-44(35-12-20-39(21-13-35)70(54)77)25-56(60)62(66(48)73)64(50)71(40-4-2-1-3-5-40)63(49)61-55-24-43-34-10-18-38(19-11-34)69(76)53(43)30-59(55)72(65(47)61)57(45)28-51(41)67/h1-5,22-39H,6-21H2
InChIKeyCGEJYGARYZMVDP-UHFFFAOYSA-N
MW1002.23 g/mol
LogP16.96
Rot. Bonds1

About 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

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 (PubChem CID 164528431) has the molecular formula C70H55N3O4 and a molecular weight of 1002.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID164528431
Molecular FormulaC70H55N3O4
Molecular Weight1002.23 g/mol
Exact Mass1001.42
IUPAC Name7-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
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1cc2c4cc5c6cc7c(cc6n6c8cc9c(cc8c(c4n(-c4ccccc4)c2c2c4cc8c(cc4n3c12)C(=O)C1CCC8CC1)c56)C1CCC(CC1)C9=O)C(=O)C1CCC7CC1
InChIInChI=1S/C70H55N3O4/c74-67-36-14-6-32(7-15-36)41-22-45-47-26-49-50-27-48-46-23-42-33-8-16-37(17-9-33)68(75)52(42)29-58(46)73-60-31-54-44(35-12-20-39(21-13-35)70(54)77)25-56(60)62(66(48)73)64(50)71(40-4-2-1-3-5-40)63(49)61-55-24-43-34-10-18-38(19-11-34)69(76)53(43)30-59(55)72(65(47)61)57(45)28-51(41)67/h1-5,22-39H,6-21H2
InChIKeyCGEJYGARYZMVDP-UHFFFAOYSA-N
XLogP16.96
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.23
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
31-hydroxy-7-oxa-35-azatetradecacyclo[38.2.2.227,30.15,35.111,15.113,17.02,38.04,36.06,21.08,20.010,18.024,34.026,32.023,45]nonatetraconta-2(38),3,5(45),6(21),8,10(18),19,22,24,26(32),33,36-dodecaen-39-one
CID 167124374
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
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
3,25-dimethyl-14,36-diphenyl-5,14,27,36-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6,8,10,12,15,17,19,21,23(46),25,28,30,32,34,37,39,41,43-henicosaene
CID 162500997
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2cc3c(cc2C2CCC1CC2)c1cc2c4cc5c6cc7c(cc6n6c8cc9c(cc8c(c4n(-c4ccccc4)c2c2c4cc8c(cc4n3c12)C(=O)C1CCC8CC1)c56)C1CCC(CC1)C9=O)C(=O)C1CCC7CC1.
What is the InChIKey of 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?
The InChIKey is CGEJYGARYZMVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H55N3O4/c74-67-36-14-6-32(7-15-36)41-22-45-47-26-49-50-27-48-46-23-42-33-8-16-37(17-9-33)68(75)52(42)29-58(46)73-60-31-54-44(35-12-20-39(21-13-35)70(54)77)25-56(60)62(66(48)73)64(50)71(40-4-2-1-3-5-40)63(49)61-55-24-43-34-10-18-38(19-11-34)69(76)53(43)30-59(55)72(65(47)61)57(45)28-51(41)67/h1-5,22-39H,6-21H2.
What are the key properties of 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?
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 has a molecular weight of 1002.23 g/mol, XLogP of 16.96, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164528431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).