17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene

C36H21N5 — CID 158473791

About 17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene

17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene (PubChem CID 158473791) has the molecular formula C36H21N5 and a molecular weight of 523.60 g/mol. Its IUPAC name is 17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene
• PubChem CID: 158473791
• Molecular Formula: C36H21N5
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.18
• IUPAC Name: 17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene
• SMILES: c1ccc(-n2c3cc4c5ccncc5n5c6cccnc6nc5c4cc3c3ccc4c(c32)-c2ccccc2C4)cc1
• InChI: InChI=1S/C36H21N5/c1-2-8-23(9-3-1)40-31-19-27-25-14-16-37-20-32(25)41-30-11-6-15-38-35(30)39-36(41)29(27)18-28(31)26-13-12-22-17-21-7-4-5-10-24(21)33(22)34(26)40/h1-16,18-20H,17H2
• InChIKey: ODIKHEDCIKXDSG-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene?

The IUPAC name of 17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene (CID 158473791) is 17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene.

What is the SMILES notation for 17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene?

The canonical SMILES for 17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene is c1ccc(-n2c3cc4c5ccncc5n5c6cccnc6nc5c4cc3c3ccc4c(c32)-c2ccccc2C4)cc1.

What is the InChIKey of 17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene?

The InChIKey is ODIKHEDCIKXDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N5/c1-2-8-23(9-3-1)40-31-19-27-25-14-16-37-20-32(25)41-30-11-6-15-38-35(30)39-36(41)29(27)18-28(31)26-13-12-22-17-21-7-4-5-10-24(21)33(22)34(26)40/h1-16,18-20H,17H2.

What are the key properties of 17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene?

17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene has a molecular weight of 523.60 g/mol, XLogP of 8.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-phenyl-17,24,27,32,34-pentazanonacyclo[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(33),29,31,34-hexadecaene is sourced from PubChem (CID 158473791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).