11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile

C26H9N7O3 — CID 71113739

IUPAC11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile
SMILESN#Cc1nc2nc3c4ccc5c6c(ccc(c(=O)n3c2nc1C#N)c64)C(=O)N(c1ccccc1)C5=O
InChIInChI=1S/C26H9N7O3/c27-10-17-18(11-28)30-23-21(29-17)31-22-13-6-7-15-20-16(9-8-14(19(13)20)26(36)33(22)23)25(35)32(24(15)34)12-4-2-1-3-5-12/h1-9H
InChIKeySTNQWSZXWJRDAZ-UHFFFAOYSA-N
MW467.40 g/mol
LogP2.93
Rot. Bonds1

About 11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile

11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile (PubChem CID 71113739) has the molecular formula C26H9N7O3 and a molecular weight of 467.40 g/mol. Its IUPAC name is 11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile.

Molecular Properties

Compound Name11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile
PubChem CID71113739
Molecular FormulaC26H9N7O3
Molecular Weight467.40 g/mol
Exact Mass467.08
IUPAC Name11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile
SMILESN#Cc1nc2nc3c4ccc5c6c(ccc(c(=O)n3c2nc1C#N)c64)C(=O)N(c1ccccc1)C5=O
InChIInChI=1S/C26H9N7O3/c27-10-17-18(11-28)30-23-21(29-17)31-22-13-6-7-15-20-16(9-8-14(19(13)20)26(36)33(22)23)25(35)32(24(15)34)12-4-2-1-3-5-12/h1-9H
InChIKeySTNQWSZXWJRDAZ-UHFFFAOYSA-N
XLogP2.93
TPSA145.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile with MolForge

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Related Compounds

21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
CID 71114107
21-phenyl-3,7,10,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
CID 71113515
11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone;29-phenyl-7,14,29-triazadodecacyclo[21.14.2.22,5.224,27.03,19.04,16.06,14.08,13.020,38.025,34.026,31.035,39]tritetraconta-1(38),2,4,6,8,10,12,16,18,20,22,24(41),25(34),26(31),27(40),32,35(39),36,42-nonadecaene-15,28,30-trione;11,30,37-triazapentadecacyclo[22.21.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,46.026,42.027,39.029,37.031,36.043,47]tripentaconta-1(45),2(53),3(20),4(17),5(52),6(51),7(16),8(13),9(50),14,18,21(46),22,24(47),25,27,29,31,33,35,39,41,43,48-tetracosaene-10,12,38-trione
CID 161327069
6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
CID 89286189
17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
CID 89286100
7,18-bis(4-phenoxyphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102222084
17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
CID 71113741
21,22-diisocyano-13,17-dioxo-5,7,10,12,18,20,23,25-octazaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,4,6,8,10,14,19(24),20,22,25-undecaene-8,9-dicarbonitrile
CID 59413365
20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione
CID 89377060
ethane;10-phenyl-15-oxa-10,21,28-triazadecacyclo[17.14.1.14,8.02,17.03,14.05,33.021,29.022,27.030,34.012,35]pentatriaconta-1(33),2(17),3(14),4,6,8(35),12,18,22,24,26,28,30(34),31-tetradecaene-9,11,20-trione
CID 91337462
7,18-bis(4-benzylphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-11,26-dicarbonitrile
CID 118879619
4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
CID 71113731

Frequently Asked Questions

What is the IUPAC name of 11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile?
The IUPAC name of 11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile (CID 71113739) is 11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile.
What is the SMILES notation for 11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile?
The canonical SMILES for 11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile is N#Cc1nc2nc3c4ccc5c6c(ccc(c(=O)n3c2nc1C#N)c64)C(=O)N(c1ccccc1)C5=O.
What is the InChIKey of 11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile?
The InChIKey is STNQWSZXWJRDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H9N7O3/c27-10-17-18(11-28)30-23-21(29-17)31-22-13-6-7-15-20-16(9-8-14(19(13)20)26(36)33(22)23)25(35)32(24(15)34)12-4-2-1-3-5-12/h1-9H.
What are the key properties of 11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile?
11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile has a molecular weight of 467.40 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile is sourced from PubChem (CID 71113739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).