19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene

C42H25N4+ — CID 159776857

IUPAC19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene
SMILESc1ccc(N2c3cccc4c3C3(c5c2cccc5-n2c5ccccc5c5ccc[n+]3c52)c2cccc3c5ccccc5n-4c23)cc1
InChIInChI=1S/C42H25N4/c1-2-12-26(13-3-1)44-34-21-9-23-36-38(34)42(31-18-8-16-29-27-14-4-6-19-32(27)45(36)40(29)31)39-35(44)22-10-24-37(39)46-33-20-7-5-15-28(33)30-17-11-25-43(42)41(30)46/h1-25H/q+1
InChIKeyZKXDTTPHIKHLLH-UHFFFAOYSA-N
MW585.69 g/mol
LogP9.42
Rot. Bonds1

About 19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene

19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene (PubChem CID 159776857) has the molecular formula C42H25N4+ and a molecular weight of 585.69 g/mol. Its IUPAC name is 19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene.

Molecular Properties

Compound Name19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene
PubChem CID159776857
Molecular FormulaC42H25N4+
Molecular Weight585.69 g/mol
Exact Mass585.21
IUPAC Name19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene
SMILESc1ccc(N2c3cccc4c3C3(c5c2cccc5-n2c5ccccc5c5ccc[n+]3c52)c2cccc3c5ccccc5n-4c23)cc1
InChIInChI=1S/C42H25N4/c1-2-12-26(13-3-1)44-34-21-9-23-36-38(34)42(31-18-8-16-29-27-14-4-6-19-32(27)45(36)40(29)31)39-35(44)22-10-24-37(39)46-33-20-7-5-15-28(33)30-17-11-25-43(42)41(30)46/h1-25H/q+1
InChIKeyZKXDTTPHIKHLLH-UHFFFAOYSA-N
XLogP9.42
TPSA16.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene with MolForge

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Related Compounds

8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene
CID 159776856
12,23-diaza-34-azoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene
CID 158512297
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
32-[4-[(E)-2-phenylethenyl]phenyl]-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene
CID 159103230
5-(9,9-dimethyl-10-phenylacridin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67326458
12-[4-(10-phenylphenazin-5-yl)phenyl]-[1,4]benzodioxino[2,3-a]carbazole
CID 118442312
8,14-diphenyl-3,19-bis(9-phenylcarbazol-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317361
5-carbazol-9-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67325809
13,13-diphenyl-5-(9,9,10-triphenylacridin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 71036448
4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene
CID 158889082
5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene
CID 158433506
3-(9,9-diphenylacridin-10-yl)-11,12-diphenylindolo[2,3-a]carbazole
CID 71127530

Frequently Asked Questions

What is the IUPAC name of 19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene?
The IUPAC name of 19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene (CID 159776857) is 19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene.
What is the SMILES notation for 19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene?
The canonical SMILES for 19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene is c1ccc(N2c3cccc4c3C3(c5c2cccc5-n2c5ccccc5c5ccc[n+]3c52)c2cccc3c5ccccc5n-4c23)cc1.
What is the InChIKey of 19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene?
The InChIKey is ZKXDTTPHIKHLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N4/c1-2-12-26(13-3-1)44-34-21-9-23-36-38(34)42(31-18-8-16-29-27-14-4-6-19-32(27)45(36)40(29)31)39-35(44)22-10-24-37(39)46-33-20-7-5-15-28(33)30-17-11-25-43(42)41(30)46/h1-25H/q+1.
What are the key properties of 19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene?
19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene has a molecular weight of 585.69 g/mol, XLogP of 9.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-phenyl-13,19,25-triaza-2-azoniaundecacyclo[18.16.1.11,14.12,6.125,32.07,12.024,37.026,31.013,40.018,39.036,38]tetraconta-2,4,6(40),7,9,11,14(39),15,17,20,22,24(37),26,28,30,32(38),33,35-octadecaene is sourced from PubChem (CID 159776857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).