17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene

C37H22N4 — CID 159128657

About 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene

17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene (PubChem CID 159128657) has the molecular formula C37H22N4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene
• PubChem CID: 159128657
• Molecular Formula: C37H22N4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.18
• IUPAC Name: 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene
• SMILES: c1ccc(-n2c3cc4c5ccncc5n5c6ccccc6nc5c4cc3c3ccc4c(c32)-c2ccccc2C4)cc1
• InChI: InChI=1S/C37H22N4/c1-2-9-24(10-3-1)40-33-20-28-26-16-17-38-21-34(26)41-32-13-7-6-12-31(32)39-37(41)30(28)19-29(33)27-15-14-23-18-22-8-4-5-11-25(22)35(23)36(27)40/h1-17,19-21H,18H2
• InChIKey: HCFLIVLZOFTDJV-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	8.86
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 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene?

The IUPAC name of 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene (CID 159128657) is 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene.

What is the SMILES notation for 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene?

The canonical SMILES for 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene is c1ccc(-n2c3cc4c5ccncc5n5c6ccccc6nc5c4cc3c3ccc4c(c32)-c2ccccc2C4)cc1.

What is the InChIKey of 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene?

The InChIKey is HCFLIVLZOFTDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4/c1-2-9-24(10-3-1)40-33-20-28-26-16-17-38-21-34(26)41-32-13-7-6-12-31(32)39-37(41)30(28)19-29(33)27-15-14-23-18-22-8-4-5-11-25(22)35(23)36(27)40/h1-17,19-21H,18H2.

What are the key properties of 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene?

17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene has a molecular weight of 522.61 g/mol, XLogP of 8.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-phenyl-17,24,27,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.09,14.021,26.027,35.028,33]pentatriaconta-1(20),2,4(16),5,7(15),9,11,13,18,21(26),22,24,28,30,32,34-hexadecaene is sourced from PubChem (CID 159128657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).