16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene

C36H21N5 — CID 159493472

About 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene

16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene (PubChem CID 159493472) has the molecular formula C36H21N5 and a molecular weight of 523.60 g/mol. Its IUPAC name is 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
• PubChem CID: 159493472
• Molecular Formula: C36H21N5
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.18
• IUPAC Name: 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
• SMILES: c1ccc(-n2c3ccc4c5cccnc5n5c6cccnc6nc5c4c3c3ccc4c(c32)-c2ccccc2C4)cc1
• InChI: InChI=1S/C36H21N5/c1-2-9-23(10-3-1)40-28-17-16-25-26-12-6-19-38-35(26)41-29-13-7-18-37-34(29)39-36(41)32(25)31(28)27-15-14-22-20-21-8-4-5-11-24(21)30(22)33(27)40/h1-19H,20H2
• InChIKey: XJYMCVBIPFPCDL-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 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The IUPAC name of 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene (CID 159493472) is 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene.

What is the SMILES notation for 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The canonical SMILES for 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene is c1ccc(-n2c3ccc4c5cccnc5n5c6cccnc6nc5c4c3c3ccc4c(c32)-c2ccccc2C4)cc1.

What is the InChIKey of 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?

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

What are the key properties of 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?

16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(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 16-phenyl-16,25,27,32,34-pentazanonacyclo[18.15.0.02,17.03,15.06,14.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6(14),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 159493472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).