23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene

C31H18N4 — CID 159595543

About 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene

23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene (PubChem CID 159595543) has the molecular formula C31H18N4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene
• PubChem CID: 159595543
• Molecular Formula: C31H18N4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.15
• IUPAC Name: 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene
• SMILES: c1ccc2c(c1)Cc1cc3c(cc1-2)-c1c(ccc2c4cnccc4n4c5ccncc5nc4c12)C3
• InChI: InChI=1S/C31H18N4/c1-2-4-21-17(3-1)11-19-13-20-12-18-5-6-22-25-15-32-9-7-27(25)35-28-8-10-33-16-26(28)34-31(35)30(22)29(18)24(20)14-23(19)21/h1-10,13-16H,11-12H2
• InChIKey: STIJJYDLQVTGOU-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 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The IUPAC name of 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene (CID 159595543) is 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene.

What is the SMILES notation for 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene?

The canonical SMILES for 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)-c1c(ccc2c4cnccc4n4c5ccncc5nc4c12)C3.

What is the InChIKey of 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene?

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

What are the key properties of 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene?

23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-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 23,27,31,34-tetrazanonacyclo[18.15.0.02,17.03,15.05,13.06,11.021,26.027,35.028,33]pentatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21(26),22,24,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 159595543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).