1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile

C44H14N12 — CID 170534740

About 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile

1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile (PubChem CID 170534740) has the molecular formula C44H14N12 and a molecular weight of 710.68 g/mol. Its IUPAC name is 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile.

Molecular Properties

• Compound Name: 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile
• PubChem CID: 170534740
• Molecular Formula: C44H14N12
• Molecular Weight: 710.68 g/mol
• Exact Mass: 710.15
• IUPAC Name: 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile
• SMILES: N#Cc1cnc2c(c1)c1cc(C#N)cc3c4c5nc6c7ncccc7c7cccnc7c6nc5c5c6cc(C#N)cc7c8cc(C#N)cnc8n(c76)c5c4n2c13
• InChI: InChI=1S/C44H14N12/c45-13-19-7-25-27-11-21(15-47)17-51-43(27)55-39(25)29(9-19)31-35-36(54-38-34-24(4-2-6-50-34)23-3-1-5-49-33(23)37(38)53-35)32-30-10-20(14-46)8-26-28-12-22(16-48)18-52-44(28)56(40(26)30)42(32)41(31)55/h1-12,17-18H
• InChIKey: BKYFMGYOQBRXFK-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 181.32 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.68
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile?

The IUPAC name of 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile (CID 170534740) is 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile.

What is the SMILES notation for 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile?

The canonical SMILES for 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile is N#Cc1cnc2c(c1)c1cc(C#N)cc3c4c5nc6c7ncccc7c7cccnc7c6nc5c5c6cc(C#N)cc7c8cc(C#N)cnc8n(c76)c5c4n2c13.

What is the InChIKey of 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile?

The InChIKey is BKYFMGYOQBRXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H14N12/c45-13-19-7-25-27-11-21(15-47)17-51-43(27)55-39(25)29(9-19)31-35-36(54-38-34-24(4-2-6-50-34)23-3-1-5-49-33(23)37(38)53-35)32-30-10-20(14-46)8-26-28-12-22(16-48)18-52-44(28)56(40(26)30)42(32)41(31)55/h1-12,17-18H.

What are the key properties of 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile?

1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile has a molecular weight of 710.68 g/mol, XLogP of 8.46, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile is sourced from PubChem (CID 170534740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).