24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene

C31H18N4 — CID 160766596

About 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene

24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene (PubChem CID 160766596) has the molecular formula C31H18N4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
• PubChem CID: 160766596
• Molecular Formula: C31H18N4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.15
• IUPAC Name: 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2c(cc1C3)c1ccncc1n1c3ncccc3nc21
• InChI: InChI=1S/C31H18N4/c1-2-5-21-17(4-1)10-18-11-19-12-20-13-26-22-7-9-32-16-29(22)35-30(34-28-6-3-8-33-31(28)35)27(26)15-25(20)24(19)14-23(18)21/h1-9,11,13-16H,10,12H2
• InChIKey: CWPWQKUYRUTEDT-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 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The IUPAC name of 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene (CID 160766596) is 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene.

What is the SMILES notation for 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The canonical SMILES for 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)-c1cc2c(cc1C3)c1ccncc1n1c3ncccc3nc21.

What is the InChIKey of 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

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

What are the key properties of 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene?

24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(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 24,27,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.07,12.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7,9,11,14,18,21(26),22,24,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 160766596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).