12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile

C36H14N4O4 — CID 166779752

IUPAC12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile
SMILESN#Cc1cc2c(=O)c3ccccc3n3c4cc5c(cc4c(=O)c(c1)c23)c(=O)c1cc(C#N)cc2c(=O)c3ccccc3n5c21
InChIInChI=1S/C36H14N4O4/c37-15-17-9-23-31-25(11-17)35(43)21-13-22-30(14-29(21)39(31)27-7-3-1-5-19(27)33(23)41)40-28-8-4-2-6-20(28)34(42)24-10-18(16-38)12-26(32(24)40)36(22)44/h1-14H
InChIKeyZLSOZJZFHQOUNX-UHFFFAOYSA-N
MW566.53 g/mol
LogP5.17
Rot. Bonds

About 12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile

12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile (PubChem CID 166779752) has the molecular formula C36H14N4O4 and a molecular weight of 566.53 g/mol. Its IUPAC name is 12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile.

Molecular Properties

Compound Name12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile
PubChem CID166779752
Molecular FormulaC36H14N4O4
Molecular Weight566.53 g/mol
Exact Mass566.10
IUPAC Name12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile
SMILESN#Cc1cc2c(=O)c3ccccc3n3c4cc5c(cc4c(=O)c(c1)c23)c(=O)c1cc(C#N)cc2c(=O)c3ccccc3n5c21
InChIInChI=1S/C36H14N4O4/c37-15-17-9-23-31-25(11-17)35(43)21-13-22-30(14-29(21)39(31)27-7-3-1-5-19(27)33(23)41)40-28-8-4-2-6-20(28)34(42)24-10-18(16-38)12-26(32(24)40)36(22)44/h1-14H
InChIKeyZLSOZJZFHQOUNX-UHFFFAOYSA-N
XLogP5.17
TPSA124.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile with MolForge

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Related Compounds

15,25-dimethyl-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone
CID 163521900
4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile
CID 163416337
1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10,13,15,17(34),18,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832329
15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone
CID 166779749
11-fluoro-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 163712708
5,15-di(carbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-10-carbonitrile
CID 134450403
5,15-bis(3-carbazol-9-ylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-10-carbonitrile
CID 134450401
2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile
CID 164707262
2,14,26-triazadecacyclo[24.10.1.12,9.114,21.03,8.015,20.027,32.033,37.013,39.025,38]nonatriaconta-1(36),3(8),4,6,9(39),10,12,15,17,19,21(38),22,24,27,29,31,33(37),34-octadecaene-6-carbonitrile
CID 162480597
5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)naphthalen-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 164707244
4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 164707245
5-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione
CID 164707204

Frequently Asked Questions

What is the IUPAC name of 12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile?
The IUPAC name of 12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile (CID 166779752) is 12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile.
What is the SMILES notation for 12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile?
The canonical SMILES for 12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile is N#Cc1cc2c(=O)c3ccccc3n3c4cc5c(cc4c(=O)c(c1)c23)c(=O)c1cc(C#N)cc2c(=O)c3ccccc3n5c21.
What is the InChIKey of 12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile?
The InChIKey is ZLSOZJZFHQOUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14N4O4/c37-15-17-9-23-31-25(11-17)35(43)21-13-22-30(14-29(21)39(31)27-7-3-1-5-19(27)33(23)41)40-28-8-4-2-6-20(28)34(42)24-10-18(16-38)12-26(32(24)40)36(22)44/h1-14H.
What are the key properties of 12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile?
12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile has a molecular weight of 566.53 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile is sourced from PubChem (CID 166779752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).