21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene

C31H18N4 — CID 158519125

About 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene

21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene (PubChem CID 158519125) has the molecular formula C31H18N4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene.

Molecular Properties

• Compound Name: 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene
• PubChem CID: 158519125
• Molecular Formula: C31H18N4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.15
• IUPAC Name: 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene
• SMILES: c1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2nc3c4ccncc4c4cnccc4n3c12
• InChI: InChI=1S/C31H18N4/c1-2-4-18-17(3-1)13-23-19(18)5-6-20-21-7-8-28-30(25(21)14-24(20)23)35-29-10-12-33-16-27(29)26-15-32-11-9-22(26)31(35)34-28/h1-12,15-16H,13-14H2
• InChIKey: YHJCSVMMZDEMGV-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 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene?

The IUPAC name of 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene (CID 158519125) is 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene.

What is the SMILES notation for 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene?

The canonical SMILES for 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene is c1ccc2c(c1)Cc1c-2ccc2c1Cc1c-2ccc2nc3c4ccncc4c4cnccc4n3c12.

What is the InChIKey of 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene?

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

What are the key properties of 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene?

21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-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 21,26,31,35-tetrazanonacyclo[18.15.0.02,17.04,16.05,13.07,12.022,35.023,28.029,34]pentatriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21,23(28),24,26,29(34),30,32-hexadecaene is sourced from PubChem (CID 158519125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).