1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene

C42H20N6 — CID 170534745

About 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene

1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene (PubChem CID 170534745) has the molecular formula C42H20N6 and a molecular weight of 608.66 g/mol. Its IUPAC name is 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene.

Molecular Properties

• Compound Name: 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene
• PubChem CID: 170534745
• Molecular Formula: C42H20N6
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.17
• IUPAC Name: 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene
• SMILES: c1ccc2c(c1)c1cccc3c4c5nc6c7ccncc7c7cnccc7c6nc5c5c6cccc7c8ccccc8n(c76)c5c4n2c13
• InChI: InChI=1S/C42H20N6/c1-3-13-31-21(7-1)25-9-5-11-27-33-37-38(46-36-24-16-18-44-20-30(24)29-19-43-17-15-23(29)35(36)45-37)34-28-12-6-10-26-22-8-2-4-14-32(22)48(40(26)28)42(34)41(33)47(31)39(25)27/h1-20H
• InChIKey: PKYUHUZYCQICQN-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 60.38 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene?

The IUPAC name of 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene (CID 170534745) is 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene.

What is the SMILES notation for 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene?

The canonical SMILES for 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene is c1ccc2c(c1)c1cccc3c4c5nc6c7ccncc7c7cnccc7c6nc5c5c6cccc7c8ccccc8n(c76)c5c4n2c13.

What is the InChIKey of 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene?

The InChIKey is PKYUHUZYCQICQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20N6/c1-3-13-31-21(7-1)25-9-5-11-27-33-37-38(46-36-24-16-18-44-20-30(24)29-19-43-17-15-23(29)35(36)45-37)34-28-12-6-10-26-22-8-2-4-14-32(22)48(40(26)28)42(34)41(33)47(31)39(25)27/h1-20H.

What are the key properties of 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene?

1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene has a molecular weight of 608.66 g/mol, XLogP of 10.18, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,18,23,28,33-hexazatridecacyclo[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-2,5,7,9,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41,43,45-tricosaene is sourced from PubChem (CID 170534745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).