6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile

C36H30N4O3 — CID 134334260

About 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile

6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile (PubChem CID 134334260) has the molecular formula C36H30N4O3 and a molecular weight of 566.66 g/mol. Its IUPAC name is 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile.

Molecular Properties

• Compound Name: 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile
• PubChem CID: 134334260
• Molecular Formula: C36H30N4O3
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.23
• IUPAC Name: 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile
• SMILES: CCC(CC)N1Cc2cc(C#N)c3c4ccc5c6c(cc(C#N)c(c7ccc(c2c73)C1=O)c64)C(=O)N(C(CC)CC)C5=O
• InChI: InChI=1S/C36H30N4O3/c1-5-21(6-2)39-17-20-13-18(15-37)28-24-10-12-26-31-27(36(43)40(35(26)42)22(7-3)8-4)14-19(16-38)29(33(24)31)23-9-11-25(34(39)41)30(20)32(23)28/h9-14,21-22H,5-8,17H2,1-4H3
• InChIKey: YSOXVCYWYWGANC-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 105.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile?

The IUPAC name of 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile (CID 134334260) is 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile.

What is the SMILES notation for 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile?

The canonical SMILES for 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile is CCC(CC)N1Cc2cc(C#N)c3c4ccc5c6c(cc(C#N)c(c7ccc(c2c73)C1=O)c64)C(=O)N(C(CC)CC)C5=O.

What is the InChIKey of 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile?

The InChIKey is YSOXVCYWYWGANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O3/c1-5-21(6-2)39-17-20-13-18(15-37)28-24-10-12-26-31-27(36(43)40(35(26)42)22(7-3)8-4)14-19(16-38)29(33(24)31)23-9-11-25(34(39)41)30(20)32(23)28/h9-14,21-22H,5-8,17H2,1-4H3.

What are the key properties of 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile?

6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile has a molecular weight of 566.66 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8,17-trioxo-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-dicarbonitrile is sourced from PubChem (CID 134334260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).