6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile

C58H38N4O2 — CID 164529054

IUPAC6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile
SMILESN#Cc1cc2c(c3c1C1CCC3CC1)c1c3c(=O)c4c(-c5ccccc5)cccc4n4c5cccc(-c6ccccc6)c5c(=O)c(c5c6c7c(c(C#N)cc6n2c15)C1CCC7CC1)c34
InChIInChI=1S/C58H38N4O2/c59-27-35-25-41-49(45-33-21-17-31(18-22-33)43(35)45)51-53-56-54(52-50-42(62(41)55(51)52)26-36(28-60)44-32-19-23-34(24-20-32)46(44)50)58(64)48-38(30-11-5-2-6-12-30)14-8-16-40(48)61(56)39-15-7-13-37(47(39)57(53)63)29-9-3-1-4-10-29/h1-16,25-26,31-34H,17-24H2
InChIKeyGIFXBNUUCGNMSO-UHFFFAOYSA-N
MW822.97 g/mol
LogP13.29
Rot. Bonds2

About 6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile

6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile (PubChem CID 164529054) has the molecular formula C58H38N4O2 and a molecular weight of 822.97 g/mol. Its IUPAC name is 6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile.

Molecular Properties

Compound Name6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile
PubChem CID164529054
Molecular FormulaC58H38N4O2
Molecular Weight822.97 g/mol
Exact Mass822.30
IUPAC Name6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile
SMILESN#Cc1cc2c(c3c1C1CCC3CC1)c1c3c(=O)c4c(-c5ccccc5)cccc4n4c5cccc(-c6ccccc6)c5c(=O)c(c5c6c7c(c(C#N)cc6n2c15)C1CCC7CC1)c34
InChIInChI=1S/C58H38N4O2/c59-27-35-25-41-49(45-33-21-17-31(18-22-33)43(35)45)51-53-56-54(52-50-42(62(41)55(51)52)26-36(28-60)44-32-19-23-34(24-20-32)46(44)50)58(64)48-38(30-11-5-2-6-12-30)14-8-16-40(48)61(56)39-15-7-13-37(47(39)57(53)63)29-9-3-1-4-10-29/h1-16,25-26,31-34H,17-24H2
InChIKeyGIFXBNUUCGNMSO-UHFFFAOYSA-N
XLogP13.29
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.97
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile?
The IUPAC name of 6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile (CID 164529054) is 6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile.
What is the SMILES notation for 6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile?
The canonical SMILES for 6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile is N#Cc1cc2c(c3c1C1CCC3CC1)c1c3c(=O)c4c(-c5ccccc5)cccc4n4c5cccc(-c6ccccc6)c5c(=O)c(c5c6c7c(c(C#N)cc6n2c15)C1CCC7CC1)c34.
What is the InChIKey of 6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile?
The InChIKey is GIFXBNUUCGNMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4O2/c59-27-35-25-41-49(45-33-21-17-31(18-22-33)43(35)45)51-53-56-54(52-50-42(62(41)55(51)52)26-36(28-60)44-32-19-23-34(24-20-32)46(44)50)58(64)48-38(30-11-5-2-6-12-30)14-8-16-40(48)61(56)39-15-7-13-37(47(39)57(53)63)29-9-3-1-4-10-29/h1-16,25-26,31-34H,17-24H2.
What are the key properties of 6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile?
6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile has a molecular weight of 822.97 g/mol, XLogP of 13.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-dioxo-8,18-diphenyl-13,33-diazatridecacyclo[36.2.2.225,28.14,33.15,13.02,37.03,34.07,12.014,19.023,32.024,29.021,46.022,43]hexatetraconta-2(37),3(34),4,7,9,11,14,16,18,21(46),22(43),23(32),24(29),30,35-pentadecaene-30,36-dicarbonitrile is sourced from PubChem (CID 164529054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).