16,38-dimethyl-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

C44H26N4 — CID 146497438

IUPAC16,38-dimethyl-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
SMILESCn1c2ccccc2c2ccc3c(c4cccc5c6cc7c(cc6n3c54)c3cccc4c5c6c(ccc5n7c34)c3ccccc3n6C)c21
InChIInChI=1S/C44H26N4/c1-45-33-15-5-3-9-23(33)27-17-19-35-39(43(27)45)29-13-7-11-25-31-22-38-32(21-37(31)47(35)41(25)29)26-12-8-14-30-40-36(48(38)42(26)30)20-18-28-24-10-4-6-16-34(24)46(2)44(28)40/h3-22H,1-2H3
InChIKeyYGNFCXMGWLCSJW-UHFFFAOYSA-N
MW610.72 g/mol
LogP11.28
Rot. Bonds

About 16,38-dimethyl-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

16,38-dimethyl-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 (PubChem CID 146497438) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 16,38-dimethyl-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.

Molecular Properties

Compound Name16,38-dimethyl-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
PubChem CID146497438
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name16,38-dimethyl-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
SMILESCn1c2ccccc2c2ccc3c(c4cccc5c6cc7c(cc6n3c54)c3cccc4c5c6c(ccc5n7c34)c3ccccc3n6C)c21
InChIInChI=1S/C44H26N4/c1-45-33-15-5-3-9-23(33)27-17-19-35-39(43(27)45)29-13-7-11-25-31-22-38-32(21-37(31)47(35)41(25)29)26-12-8-14-30-40-36(48(38)42(26)30)20-18-28-24-10-4-6-16-34(24)46(2)44(28)40/h3-22H,1-2H3
InChIKeyYGNFCXMGWLCSJW-UHFFFAOYSA-N
XLogP11.28
TPSA18.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16,38-dimethyl-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 with MolForge

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Related Compounds

8,30-dimethyl-5,8,27,30-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),9,11,13,16,19(46),20,22,25,28(40),29(37),31,33,35,38,41(45),42-henicosaene;14,36-dimethyl-5,14,27,36-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene
CID 165023613
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
9,31-dimethyl-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;15,37-dimethyl-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 165036844
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
CID 171595081
12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene
CID 166881237
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
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
3,30-diphenyl-5,21,32,48-tetrazaheptadecacyclo[30.22.1.15,24.110,14.137,41.02,31.04,29.06,23.09,22.015,20.033,50.036,49.042,47.051,55.021,58.028,57.048,56]octapentaconta-1(54),2,4(29),6(23),7,9(22),10,12,14(58),15,17,19,24(57),25,27,30,33(50),34,36(49),37,39,41(56),42,44,46,51(55),52-heptacosaene;5,8,32,35-tetrazaheptadecacyclo[30.22.1.15,24.18,15.135,42.02,31.04,29.06,23.07,20.09,14.033,50.034,47.036,41.051,55.019,58.028,57.046,56]octapentaconta-1(54),2,4(29),6(23),7(20),9,11,13,15(58),16,18,21,24(57),25,27,30,33(50),34(47),36,38,40,42(56),43,45,48,51(55),52-heptacosaene;5,9,32,48-tetrazaheptadecacyclo[30.22.1.15,24.19,16.137,41.02,31.04,29.06,23.08,21.010,15.033,50.036,49.042,47.051,55.020,58.028,57.048,56]octapentaconta-1(55),2(31),3,6(23),7,10,12,14,16(58),17,19,21,24(57),25,27,29,33(50),34,36(49),37,39,41(56),42,44,46,51,53-heptacosaene;5,19,32,46-tetrazaheptadecacyclo[30.22.1.15,24.18,12.135,39.02,31.04,29.06,23.07,20.013,18.033,50.034,47.040,45.051,55.019,58.028,57.046,56]octapentaconta-1(54),2,4(29),6(23),7(20),8,10,12(58),13,15,17,21,24(57),25,27,30,33(50),34(47),35,37,39(56),40,42,44,48,51(55),52-heptacosaene;5,20,32,47-tetrazaheptadecacyclo[30.22.1.15,24.19,13.136,40.02,31.04,29.06,23.08,21.014,19.033,50.035,48.041,46.051,55.020,58.028,57.047,56]octapentaconta-1(54),2,4(29),6,8(21),9,11,13(58),14,16,18,22,24(57),25,27,30,33,35(48),36,38,40(56),41,43,45,49,51(55),52-heptacosaene
CID 158190062
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-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
CID 166737588
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-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
CID 166737595

Frequently Asked Questions

What is the IUPAC name of 16,38-dimethyl-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?
The IUPAC name of 16,38-dimethyl-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 146497438) is 16,38-dimethyl-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.
What is the SMILES notation for 16,38-dimethyl-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?
The canonical SMILES for 16,38-dimethyl-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 is Cn1c2ccccc2c2ccc3c(c4cccc5c6cc7c(cc6n3c54)c3cccc4c5c6c(ccc5n7c34)c3ccccc3n6C)c21.
What is the InChIKey of 16,38-dimethyl-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?
The InChIKey is YGNFCXMGWLCSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-45-33-15-5-3-9-23(33)27-17-19-35-39(43(27)45)29-13-7-11-25-31-22-38-32(21-37(31)47(35)41(25)29)26-12-8-14-30-40-36(48(38)42(26)30)20-18-28-24-10-4-6-16-34(24)46(2)44(28)40/h3-22H,1-2H3.
What are the key properties of 16,38-dimethyl-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?
16,38-dimethyl-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 has a molecular weight of 610.72 g/mol, XLogP of 11.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,38-dimethyl-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 is sourced from PubChem (CID 146497438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).