21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene

C31H18N4 — CID 162001974

About 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene

21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene (PubChem CID 162001974) has the molecular formula C31H18N4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
• PubChem CID: 162001974
• Molecular Formula: C31H18N4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.15
• IUPAC Name: 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2nc4c5cccnc5c5ncccc5n4c2cc1C3
• InChI: InChI=1S/C31H18N4/c1-2-6-21-17(5-1)11-18-12-19-13-20-14-28-26(16-25(20)24(19)15-23(18)21)34-31-22-7-3-9-32-29(22)30-27(35(28)31)8-4-10-33-30/h1-10,12,14-16H,11,13H2
• InChIKey: UIUFMXYHLSXPTL-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene?

The IUPAC name of 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene (CID 162001974) is 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene.

What is the SMILES notation for 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene?

The canonical SMILES for 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2nc4c5cccnc5c5ncccc5n4c2cc1C3.

What is the InChIKey of 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene?

The InChIKey is UIUFMXYHLSXPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4/c1-2-6-21-17(5-1)11-18-12-19-13-20-14-28-26(16-25(20)24(19)15-23(18)21)34-31-22-7-3-9-32-29(22)30-27(35(28)31)8-4-10-33-30/h1-10,12,14-16H,11,13H2.

What are the key properties of 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene?

21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene has a molecular weight of 446.51 g/mol, XLogP of 6.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,26,29,35-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,22(27),23,25,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 162001974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).