decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene

C36H18 — CID 14087516

IUPACdecacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
SMILESc1cc2cccc3c2c(c1)c1cccc2c1c3c1ccc3ccc4ccc5cccc6c5c4c3c1c62
InChIInChI=1S/C36H18/c1-5-19-6-2-10-25-29(19)23(8-1)24-9-4-12-27-33(24)34(25)28-18-17-22-16-15-21-14-13-20-7-3-11-26-30(20)31(21)32(22)36(28)35(26)27/h1-18H
InChIKeyZEKNUAHTJOBNED-UHFFFAOYSA-N
MW450.54 g/mol
LogP10.38
Rot. Bonds

About decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene

decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene (PubChem CID 14087516) has the molecular formula C36H18 and a molecular weight of 450.54 g/mol. Its IUPAC name is decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene.

Molecular Properties

Compound Namedecacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
PubChem CID14087516
Molecular FormulaC36H18
Molecular Weight450.54 g/mol
Exact Mass450.14
IUPAC Namedecacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
SMILESc1cc2cccc3c2c(c1)c1cccc2c1c3c1ccc3ccc4ccc5cccc6c5c4c3c1c62
InChIInChI=1S/C36H18/c1-5-19-6-2-10-25-29(19)23(8-1)24-9-4-12-27-33(24)34(25)28-18-17-22-16-15-21-14-13-20-7-3-11-26-30(20)31(21)32(22)36(28)35(26)27/h1-18H
InChIKeyZEKNUAHTJOBNED-UHFFFAOYSA-N
XLogP10.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 510.38
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 decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene with MolForge

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Related Compounds

nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989
undecacyclo[23.13.1.126,30.02,23.03,12.06,11.010,15.013,22.014,19.035,39.034,40]tetraconta-1(38),2,4,6(11),7,9,12,14(19),15,17,20,22,24,26,28,30(40),31,33,35(39),36-icosaene
CID 12771537
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.023,28]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21,23,25,27,29-hexadecaene
CID 21082945
octacyclo[16.12.0.02,15.03,12.04,29.05,10.019,24.025,30]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25(30),26,28-pentadecaene
CID 21083063
pentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(50),2(42),3(13),4,6,8(54),9,11,14,16(39),17(27),18,20,22(53),23,25,28(38),29,31,33(52),34,36,40,43,45,47(51),48-heptacosaene
CID 57357666
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
octacyclo[19.7.1.12,6.03,20.04,17.05,14.08,13.025,29]triaconta-1(28),2(30),3(20),4(17),5(14),6,8,10,12,15,18,21,23,25(29),26-pentadecaene
CID 21082965
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.022,27]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21(30),22,24,26,28-hexadecaene
CID 21083013
decacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosaene;hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene;octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene;pentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(50),2(42),3(13),4,6,8(54),9,11,14,16(39),17(27),18,20,22(53),23,25,28(38),29,31,33(52),34,36,40,43,45,47(51),48-heptacosaene;undecacyclo[22.14.2.25,16.02,23.04,21.010,15.028,40.029,34.035,39.09,42.020,41]dotetraconta-1(38),2(23),3,5,7,9(42),10,12,14,16(41),17,19,21,24,26,28(40),29,31,33,35(39),36-henicosaene
CID 160735686
benzo[e]pyrene
CID 9128

Frequently Asked Questions

What is the IUPAC name of decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene?
The IUPAC name of decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene (CID 14087516) is decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene.
What is the SMILES notation for decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene?
The canonical SMILES for decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene is c1cc2cccc3c2c(c1)c1cccc2c1c3c1ccc3ccc4ccc5cccc6c5c4c3c1c62.
What is the InChIKey of decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene?
The InChIKey is ZEKNUAHTJOBNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18/c1-5-19-6-2-10-25-29(19)23(8-1)24-9-4-12-27-33(24)34(25)28-18-17-22-16-15-21-14-13-20-7-3-11-26-30(20)31(21)32(22)36(28)35(26)27/h1-18H.
What are the key properties of decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene?
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene has a molecular weight of 450.54 g/mol, XLogP of 10.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene is sourced from PubChem (CID 14087516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).