3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene

C54H30 — CID 142318881

About 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene

3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene (PubChem CID 142318881) has the molecular formula C54H30 and a molecular weight of 678.83 g/mol. Its IUPAC name is 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene.

Molecular Properties

• Compound Name: 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene
• PubChem CID: 142318881
• Molecular Formula: C54H30
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.23
• IUPAC Name: 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene
• SMILES: c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6cccc7c8c9ccccc9c9ccccc9c8cc(c23)c67)c54)cc1
• InChI: InChI=1S/C54H30/c1-3-15-31(16-4-1)47-45-29-43-37-23-10-8-21-35(37)39-25-13-27-41(50(39)43)52(45)48(32-17-5-2-6-18-32)53-42-28-14-26-40-49-38-24-12-11-20-34(38)33-19-7-9-22-36(33)44(49)30-46(51(40)42)54(47)53/h1-30H
• InChIKey: ZKJMBRRUUSSRTH-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene?

The IUPAC name of 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene (CID 142318881) is 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene.

What is the SMILES notation for 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene?

The canonical SMILES for 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene is c1ccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3ccccc3)c3c6cccc7c8c9ccccc9c9ccccc9c8cc(c23)c67)c54)cc1.

What is the InChIKey of 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene?

The InChIKey is ZKJMBRRUUSSRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30/c1-3-15-31(16-4-1)47-45-29-43-37-23-10-8-21-35(37)39-25-13-27-41(50(39)43)52(45)48(32-17-5-2-6-18-32)53-42-28-14-26-40-49-38-24-12-11-20-34(38)33-19-7-9-22-36(33)44(49)30-46(51(40)42)54(47)53/h1-30H.

What are the key properties of 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene?

3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene has a molecular weight of 678.83 g/mol, XLogP of 15.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene is sourced from PubChem (CID 142318881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).