2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene

C50H28N4 — CID 171595177

About 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene

2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene (PubChem CID 171595177) has the molecular formula C50H28N4 and a molecular weight of 684.80 g/mol. Its IUPAC name is 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene.

Molecular Properties

• Compound Name: 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene
• PubChem CID: 171595177
• Molecular Formula: C50H28N4
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.23
• IUPAC Name: 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene
• SMILES: c1ccc2c(c1)Cc1cccc3c4cc5c6c(c7ccccc7n6c6cc7c8cccc9c8n(c7c7c8ccccc8n5c76)-c5ccccc5C9)c4n-2c13
• InChI: InChI=1S/C50H28N4/c1-5-19-37-27(11-1)23-29-13-9-17-31-35-25-41-49-43(47(35)53(37)45(29)31)33-15-3-7-21-39(33)51(49)42-26-36-32-18-10-14-30-24-28-12-2-6-20-38(28)54(46(30)32)48(36)44-34-16-4-8-22-40(34)52(41)50(42)44/h1-22,25-26H,23-24H2
• InChIKey: KNOPYYRAAISEDF-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 18.68 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene?

The IUPAC name of 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene (CID 171595177) is 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene.

What is the SMILES notation for 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene?

The canonical SMILES for 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene is c1ccc2c(c1)Cc1cccc3c4cc5c6c(c7ccccc7n6c6cc7c8cccc9c8n(c7c7c8ccccc8n5c76)-c5ccccc5C9)c4n-2c13.

What is the InChIKey of 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene?

The InChIKey is KNOPYYRAAISEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4/c1-5-19-37-27(11-1)23-29-13-9-17-31-35-25-41-49-43(47(35)53(37)45(29)31)33-15-3-7-21-39(33)51(49)42-26-36-32-18-10-14-30-24-28-12-2-6-20-38(28)54(46(30)32)48(36)44-34-16-4-8-22-40(34)52(41)50(42)44/h1-22,25-26H,23-24H2.

What are the key properties of 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene?

2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene has a molecular weight of 684.80 g/mol, XLogP of 12.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene is sourced from PubChem (CID 171595177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).