19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene

C44H26 — CID 123237513

IUPAC19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
SMILESCCc1ccc2c(c1)c1cc3ccccc3cc1c1cc3cc4c(cc3cc21)-c1ccc2ccc3cccc5cc-4c1c2c35
InChIInChI=1S/C44H26/c1-2-24-10-14-32-34(16-24)37-17-27-6-3-4-7-28(27)18-38(37)39-22-31-23-40-36(21-30(31)20-35(32)39)33-15-13-26-12-11-25-8-5-9-29-19-41(40)44(33)43(26)42(25)29/h3-23H,2H2,1H3
InChIKeyYQWJFBQFLUKCPJ-UHFFFAOYSA-N
MW554.69 g/mol
LogP12.56
Rot. Bonds1

About 19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene

19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene (PubChem CID 123237513) has the molecular formula C44H26 and a molecular weight of 554.69 g/mol. Its IUPAC name is 19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene.

Molecular Properties

Compound Name19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
PubChem CID123237513
Molecular FormulaC44H26
Molecular Weight554.69 g/mol
Exact Mass554.20
IUPAC Name19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
SMILESCCc1ccc2c(c1)c1cc3ccccc3cc1c1cc3cc4c(cc3cc21)-c1ccc2ccc3cccc5cc-4c1c2c35
InChIInChI=1S/C44H26/c1-2-24-10-14-32-34(16-24)37-17-27-6-3-4-7-28(27)18-38(37)39-22-31-23-40-36(21-30(31)20-35(32)39)33-15-13-26-12-11-25-8-5-9-29-19-41(40)44(33)43(26)42(25)29/h3-23H,2H2,1H3
InChIKeyYQWJFBQFLUKCPJ-UHFFFAOYSA-N
XLogP12.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene with MolForge

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Related Compounds

undecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene;undecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 162016874
decacyclo[25.7.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,35]hexatriaconta-1(34),2(26),3,5,7(36),8(21),9(18),10(15),11,13,16,19,22,24,27,29,31(35),32-octadecaene;decacyclo[20.14.1.14,15.02,20.05,14.07,12.023,32.025,30.033,37.019,38]octatriaconta-1(36),2(20),3,5,7,9,11,13,15(38),16,18,21,23,25,27,29,31,33(37),34-nonadecaene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;octacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene;octacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene;octacyclo[24.3.1.02,15.04,13.06,11.016,29.019,28.022,27]triaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25-pentadecaene;undecacyclo[25.11.1.17,11.02,26.04,24.06,22.08,21.09,18.010,15.031,39.032,37]tetraconta-1(38),2(26),3,5,7(40),8(21),9(18),10(15),11,13,16,19,22,24,27,29,31(39),32,34,36-icosaene
CID 161200704
30-methylundecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 123954311
benzo[a]pyrene;benzo[k]fluoranthene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 172768379
benzo[a]pyrene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene;naphtho[1,2-b]phenanthrene
CID 165012691
decacyclo[22.9.2.17,11.02,20.04,18.06,16.021,34.025,30.031,35.015,36]hexatriaconta-1(34),2,4,6(16),7,9,11(36),12,14,17,19,21,23,25,27,29,31(35),32-octadecaene
CID 150178057
7,9-diethylbenzo[a]anthracene
CID 91740932
37-fluorohexadecacyclo[26.21.2.22,5.229,32.19,13.03,24.04,21.06,20.08,18.025,50.030,46.031,43.033,42.035,40.047,51.017,54]hexapentaconta-1(50),2,4,6(20),7,9,11,13(54),14,16,18,21,23,25,27,29(53),30(46),31(43),32(52),33(42),34,36,38,40,44,47(51),48,55-octacosaene
CID 163949799
6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454218
30-ethyl-3,18-diphenyldodecacyclo[21.17.2.224,27.02,19.04,17.05,10.011,16.020,41.025,37.026,34.028,33.038,42]tetratetraconta-1(41),2,4(17),5,7,9,11,13,15,18,20,22,24(44),25(37),26(34),27(43),28(33),29,31,35,38(42),39-docosaene
CID 163918597
hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9(24),10,12,14(23),15,17,19,21-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaene;hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-dodecaene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene;pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene;triphenylene
CID 159976074
anthracene;benzene;benzo[a]pyrene;benzo[c]phenanthrene;chrysene;coronene;fluoranthene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;naphthalene;perylene;phenanthrene;pyrene
CID 161323671

Frequently Asked Questions

What is the IUPAC name of 19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene?
The IUPAC name of 19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene (CID 123237513) is 19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene.
What is the SMILES notation for 19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene?
The canonical SMILES for 19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene is CCc1ccc2c(c1)c1cc3ccccc3cc1c1cc3cc4c(cc3cc21)-c1ccc2ccc3cccc5cc-4c1c2c35.
What is the InChIKey of 19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene?
The InChIKey is YQWJFBQFLUKCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26/c1-2-24-10-14-32-34(16-24)37-17-27-6-3-4-7-28(27)18-38(37)39-22-31-23-40-36(21-30(31)20-35(32)39)33-15-13-26-12-11-25-8-5-9-29-19-41(40)44(33)43(26)42(25)29/h3-23H,2H2,1H3.
What are the key properties of 19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene?
19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene has a molecular weight of 554.69 g/mol, XLogP of 12.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethylundecacyclo[36.3.1.02,27.04,25.06,23.07,16.09,14.017,22.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17(22),18,20,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene is sourced from PubChem (CID 123237513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).