14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene

C36H21N5 — CID 157278883

About 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene

14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene (PubChem CID 157278883) has the molecular formula C36H21N5 and a molecular weight of 523.60 g/mol. Its IUPAC name is 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
• PubChem CID: 157278883
• Molecular Formula: C36H21N5
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.18
• IUPAC Name: 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccc3c5ccncc5n5c6cnccc6nc5c3c2C4)cc1
• InChI: InChI=1S/C36H21N5/c1-2-6-22(7-3-1)40-30-9-5-4-8-23(30)27-11-10-21-18-28-26(33(21)35(27)40)13-12-25-24-14-16-37-19-31(24)41-32-20-38-17-15-29(32)39-36(41)34(25)28/h1-17,19-20H,18H2
• InChIKey: YCCIOFUGAFFSRD-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 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The IUPAC name of 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene (CID 157278883) is 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene.

What is the SMILES notation for 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The canonical SMILES for 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene is c1ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccc3c5ccncc5n5c6cnccc6nc5c3c2C4)cc1.

What is the InChIKey of 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?

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

What are the key properties of 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene?

14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),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 14-phenyl-14,24,27,30,34-pentazanonacyclo[18.15.0.02,17.04,16.07,15.08,13.021,26.027,35.028,33]pentatriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(26),22,24,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 157278883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).