21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene

C31H18N4 — CID 159552683

About 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene

21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene (PubChem CID 159552683) has the molecular formula C31H18N4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
• PubChem CID: 159552683
• Molecular Formula: C31H18N4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.15
• IUPAC Name: 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene
• SMILES: c1ccc2c(c1)Cc1ccc3c(c1-2)-c1cc2nc4c5ccncc5c5ccncc5n4c2cc1C3
• InChI: InChI=1S/C31H18N4/c1-2-4-21-17(3-1)11-18-5-6-19-12-20-13-27-26(14-24(20)30(19)29(18)21)34-31-23-8-10-32-15-25(23)22-7-9-33-16-28(22)35(27)31/h1-10,13-16H,11-12H2
• InChIKey: GBHUPUMHPXTRMS-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 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene?

The IUPAC name of 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene (CID 159552683) is 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene.

What is the SMILES notation for 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene?

The canonical SMILES for 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene is c1ccc2c(c1)Cc1ccc3c(c1-2)-c1cc2nc4c5ccncc5c5ccncc5n4c2cc1C3.

What is the InChIKey of 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene?

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

What are the key properties of 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene?

21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(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 21,24,30,35-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,34.022,27.028,33]pentatriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(27),23,25,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 159552683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).