10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene

C42H23N3O — CID 171595288

IUPAC10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene
SMILESc1ccc(-n2c3ccccc3c3c2cc2c4ccccc4n4c5cccc6c7c8c(ccc7n(c65)c3c24)oc2ccccc28)cc1
InChIInChI=1S/C42H23N3O/c1-2-11-24(12-3-1)43-31-18-8-5-14-26(31)38-34(43)23-29-25-13-4-7-17-30(25)44-33-19-10-16-28-37-32(45(40(28)33)42(38)41(29)44)21-22-36-39(37)27-15-6-9-20-35(27)46-36/h1-23H
InChIKeyCPIYURSHQPNEHG-UHFFFAOYSA-N
MW585.67 g/mol
LogP11.24
Rot. Bonds1

About 10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene

10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene (PubChem CID 171595288) has the molecular formula C42H23N3O and a molecular weight of 585.67 g/mol. Its IUPAC name is 10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene.

Molecular Properties

Compound Name10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene
PubChem CID171595288
Molecular FormulaC42H23N3O
Molecular Weight585.67 g/mol
Exact Mass585.18
IUPAC Name10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene
SMILESc1ccc(-n2c3ccccc3c3c2cc2c4ccccc4n4c5cccc6c7c8c(ccc7n(c65)c3c24)oc2ccccc28)cc1
InChIInChI=1S/C42H23N3O/c1-2-11-24(12-3-1)43-31-18-8-5-14-26(31)38-34(43)23-29-25-13-4-7-17-30(25)44-33-19-10-16-28-37-32(45(40(28)33)42(38)41(29)44)21-22-36-39(37)27-15-6-9-20-35(27)46-36/h1-23H
InChIKeyCPIYURSHQPNEHG-UHFFFAOYSA-N
XLogP11.24
TPSA26.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene with MolForge

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Related Compounds

12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene
CID 171595274
12-phenyl-28-oxa-1,12-diazanonacyclo[17.13.1.02,14.05,13.06,11.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),6,8,10,15,17,19(33),20(32),21(29),22,24,26,30-pentadecaene
CID 146376489
15,24-diphenyl-10-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4,6,8,12,17(25),18,20,22,26-dodecaene
CID 126679108
14-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 67952738
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
10,29-bis(3-phenylphenyl)-1,10,20,29-tetrazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.022,30.023,28.032,39.033,38.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21(39),22(30),23,25,27,31,33,35,37-octadecaene
CID 171595229
10-dibenzofuran-3-yl-10,15-diazaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16,18,20,22(26),23-dodecaene;11-dibenzofuran-3-yl-1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene;23-dibenzofuran-3-yl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 163891075
14-phenyl-18-(9-phenylcarbazol-3-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 118298646
15,24-diphenyl-6-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 126679131
12-dibenzofuran-1-yl-5-phenylindolo[3,2-c]carbazole
CID 167029676
15-methyl-20-phenyl-10-oxa-15,20-diazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
CID 148942813
3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 126737864

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene?
The IUPAC name of 10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene (CID 171595288) is 10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene.
What is the SMILES notation for 10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene?
The canonical SMILES for 10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene is c1ccc(-n2c3ccccc3c3c2cc2c4ccccc4n4c5cccc6c7c8c(ccc7n(c65)c3c24)oc2ccccc28)cc1.
What is the InChIKey of 10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene?
The InChIKey is CPIYURSHQPNEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3O/c1-2-11-24(12-3-1)43-31-18-8-5-14-26(31)38-34(43)23-29-25-13-4-7-17-30(25)44-33-19-10-16-28-37-32(45(40(28)33)42(38)41(29)44)21-22-36-39(37)27-15-6-9-20-35(27)46-36/h1-23H.
What are the key properties of 10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene?
10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene has a molecular weight of 585.67 g/mol, XLogP of 11.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-34-oxa-1,10,20-triazaundecacyclo[19.17.1.12,13.03,11.04,9.014,19.025,39.026,38.027,35.028,33.020,40]tetraconta-2(40),3(11),4,6,8,12,14,16,18,21,23,25(39),26(38),27(35),28,30,32,36-octadecaene is sourced from PubChem (CID 171595288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).