tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile

C44H16N2 — CID 139258117

IUPACtridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile
SMILESN#Cc1cc2c3cccc4c5cccc6c7cccc8c9cccc%10c%11cc(C#N)cc%12c(c1)c2c1c(c43)c(c65)c(c78)c(c9%10)c1c%11%12
InChIInChI=1S/C44H16N2/c45-17-19-13-29-27-11-3-9-25-23-7-1-5-21-22-6-2-8-24-26-10-4-12-28-30-14-20(18-46)16-32-31(15-19)37(29)43-41(35(25)27)39(33(21)23)40(34(22)24)42(36(26)28)44(43)38(30)32/h1-16H
InChIKeyDVGAMPPZVAVBLJ-UHFFFAOYSA-N
MW572.63 g/mol
LogP11.90
Rot. Bonds

About tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile

tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile (PubChem CID 139258117) has the molecular formula C44H16N2 and a molecular weight of 572.63 g/mol. Its IUPAC name is tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile.

Molecular Properties

Compound Nametridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile
PubChem CID139258117
Molecular FormulaC44H16N2
Molecular Weight572.63 g/mol
Exact Mass572.13
IUPAC Nametridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile
SMILESN#Cc1cc2c3cccc4c5cccc6c7cccc8c9cccc%10c%11cc(C#N)cc%12c(c1)c2c1c(c43)c(c65)c(c78)c(c9%10)c1c%11%12
InChIInChI=1S/C44H16N2/c45-17-19-13-29-27-11-3-9-25-23-7-1-5-21-22-6-2-8-24-26-10-4-12-28-30-14-20(18-46)16-32-31(15-19)37(29)43-41(35(25)27)39(33(21)23)40(34(22)24)42(36(26)28)44(43)38(30)32/h1-16H
InChIKeyDVGAMPPZVAVBLJ-UHFFFAOYSA-N
XLogP11.90
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile with MolForge

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Related Compounds

19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene-16-carbonitrile
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CID 175588919
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CID 102098796
5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile
CID 164933349
nonacyclo[20.6.4.02,7.08,30.09,14.015,31.016,21.023,28.029,32]dotriaconta-1(29),2,4,6,8(30),9,11,13,15(31),16,18,20,22(32),23,25,27-hexadecaene
CID 102166669
10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile
CID 54291845
undecacyclo[15.15.0.02,14.03,31.04,12.05,29.06,11.07,27.020,32.022,30.023,28]dotriaconta-1(17),2,4(12),5,7(27),8,10,13,15,18,20,22(30),23,25,28,31-hexadecaene
CID 11112057
heptadecacyclo[36.16.0.02,7.06,15.08,37.09,14.010,35.011,28.012,25.013,18.019,24.029,34.033,42.036,41.039,52.040,45.046,51]tetrapentaconta-1,3,5,7,9,11(28),12(25),13(18),14,16,19,21,23,26,29,31,33(42),34,36(41),37,39(52),40(45),43,46,48,50,53-heptacosaene
CID 11814412
8-hydroxyphenanthrene-3-carbonitrile
CID 141318774
4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 88561165
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
4-bromonaphthalene-2-carbonitrile
CID 53485698

Frequently Asked Questions

What is the IUPAC name of tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile?
The IUPAC name of tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile (CID 139258117) is tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile.
What is the SMILES notation for tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile?
The canonical SMILES for tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile is N#Cc1cc2c3cccc4c5cccc6c7cccc8c9cccc%10c%11cc(C#N)cc%12c(c1)c2c1c(c43)c(c65)c(c78)c(c9%10)c1c%11%12.
What is the InChIKey of tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile?
The InChIKey is DVGAMPPZVAVBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H16N2/c45-17-19-13-29-27-11-3-9-25-23-7-1-5-21-22-6-2-8-24-26-10-4-12-28-30-14-20(18-46)16-32-31(15-19)37(29)43-41(35(25)27)39(33(21)23)40(34(22)24)42(36(26)28)44(43)38(30)32/h1-16H.
What are the key properties of tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile?
tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile has a molecular weight of 572.63 g/mol, XLogP of 11.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile is sourced from PubChem (CID 139258117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).