6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

C49H30O — CID 123583344

About 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (PubChem CID 123583344) has the molecular formula C49H30O and a molecular weight of 634.78 g/mol. Its IUPAC name is 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
• PubChem CID: 123583344
• Molecular Formula: C49H30O
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.23
• IUPAC Name: 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
• SMILES: C1=CC(c2ccc3c4ccccc4c4ccccc4c3c2)C=Cc2cc(-c3ccc4c(c3)-c3cccc5c3c(cc3ccccc35)O4)ccc21
• InChI: InChI=1S/C49H30O/c1-2-9-37-36(8-1)29-48-49-43(37)14-7-15-44(49)46-28-35(23-25-47(46)50-48)33-21-19-30-16-17-31(18-20-32(30)26-33)34-22-24-42-40-12-4-3-10-38(40)39-11-5-6-13-41(39)45(42)27-34/h1-29,31H
• InChIKey: ALABTVJOOIMRER-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The IUPAC name of 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (CID 123583344) is 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The canonical SMILES for 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is C1=CC(c2ccc3c4ccccc4c4ccccc4c3c2)C=Cc2cc(-c3ccc4c(c3)-c3cccc5c3c(cc3ccccc35)O4)ccc21.

What is the InChIKey of 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The InChIKey is ALABTVJOOIMRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30O/c1-2-9-37-36(8-1)29-48-49-43(37)14-7-15-44(49)46-28-35(23-25-47(46)50-48)33-21-19-30-16-17-31(18-20-32(30)26-33)34-22-24-42-40-12-4-3-10-38(40)39-11-5-6-13-41(39)45(42)27-34/h1-29,31H.

What are the key properties of 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene has a molecular weight of 634.78 g/mol, XLogP of 13.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(7-triphenylen-2-yl-7H-benzo[7]annulen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 123583344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).