31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene

C38H21N3 — CID 162480380

IUPAC31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene
SMILESc1ccc(-n2c3ccccc3c3c4ccn5c6cc7c8cccc9c%10ccccc%10n(c7cc6c(cc32)c45)c98)cc1
InChIInChI=1S/C38H21N3/c1-2-9-22(10-3-1)40-32-16-7-5-12-26(32)36-27-17-18-39-33-19-28-25-14-8-13-24-23-11-4-6-15-31(23)41(38(24)25)34(28)20-29(33)30(37(27)39)21-35(36)40/h1-21H
InChIKeyBFOUKPLWDJRDTJ-UHFFFAOYSA-N
MW519.61 g/mol
LogP9.93
Rot. Bonds1

About 31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene

31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene (PubChem CID 162480380) has the molecular formula C38H21N3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene.

Molecular Properties

Compound Name31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene
PubChem CID162480380
Molecular FormulaC38H21N3
Molecular Weight519.61 g/mol
Exact Mass519.17
IUPAC Name31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene
SMILESc1ccc(-n2c3ccccc3c3c4ccn5c6cc7c8cccc9c%10ccccc%10n(c7cc6c(cc32)c45)c98)cc1
InChIInChI=1S/C38H21N3/c1-2-9-22(10-3-1)40-32-16-7-5-12-26(32)36-27-17-18-39-33-19-28-25-14-8-13-24-23-11-4-6-15-31(23)41(38(24)25)34(28)20-29(33)30(37(27)39)21-35(36)40/h1-21H
InChIKeyBFOUKPLWDJRDTJ-UHFFFAOYSA-N
XLogP9.93
TPSA13.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene with MolForge

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Related Compounds

26-phenyl-5,20,26-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.025,33.027,32.016,35]pentatriaconta-1(34),2(19),3,6,8,10,12(35),13,15,17,21,23,25(33),27,29,31-hexadecaene
CID 162480374
14-phenyl-5,14,27,41-tetrazapentadecacyclo[25.22.1.15,19.130,34.02,26.04,24.06,18.07,15.08,13.028,45.029,42.035,40.046,50.023,52.041,51]dopentaconta-1(49),2,4(24),6(18),7(15),8,10,12,16,19(52),20,22,25,28(45),29(42),30,32,34(51),35,37,39,43,46(50),47-tetracosaene
CID 155308708
11-phenyl-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
CID 118186719
9-phenyl-31-[3-[3-(42-phenyl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaen-20-yl)phenyl]phenyl]-5,9,27,31-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,10,12,14,16,19(46),20,22,25,28(40),29,32,34,36,38,41(45),42-henicosaene
CID 167304313
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene
CID 90184104
16,38-diphenyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene
CID 146512233
4-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;10-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 157089999
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
10-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517626
3,15,25,37-tetraphenyl-5,15,27,37-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.09,14.028,40.030,38.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9,11,13,16,19(46),20,22,25,28(40),29,31,33,35,38,41(45),42-henicosaene
CID 146512315
18,36-ditert-butyl-8,26-diphenyl-1,8,19,26-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.07,15.09,14.025,33.027,32.034,37.019,38]octatriaconta-2(22),3,5,7(15),9,11,13,16(38),17,20,23,25(33),27,29,31,34(37),35-heptadecaene
CID 162480356
6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 162500970

Frequently Asked Questions

What is the IUPAC name of 31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene?
The IUPAC name of 31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene (CID 162480380) is 31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene.
What is the SMILES notation for 31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene?
The canonical SMILES for 31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene is c1ccc(-n2c3ccccc3c3c4ccn5c6cc7c8cccc9c%10ccccc%10n(c7cc6c(cc32)c45)c98)cc1.
What is the InChIKey of 31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene?
The InChIKey is BFOUKPLWDJRDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3/c1-2-9-22(10-3-1)40-32-16-7-5-12-26(32)36-27-17-18-39-33-19-28-25-14-8-13-24-23-11-4-6-15-31(23)41(38(24)25)34(28)20-29(33)30(37(27)39)21-35(36)40/h1-21H.
What are the key properties of 31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene?
31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene has a molecular weight of 519.61 g/mol, XLogP of 9.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene is sourced from PubChem (CID 162480380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).