4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

C48H28O — CID 90267057

About 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (PubChem CID 90267057) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• PubChem CID: 90267057
• Molecular Formula: C48H28O
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.21
• IUPAC Name: 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• SMILES: c1cc(-c2ccc3ccc4c5cc(-c6ccc7ccccc7c6)ccc5ccc4c3c2)c2c(c1)-c1cccc3c1c(cc1ccccc13)O2
• InChI: InChI=1S/C48H28O/c1-2-8-32-25-33(18-15-29(32)7-1)34-19-16-30-21-24-40-39(44(30)26-34)23-22-31-17-20-36(27-45(31)40)38-11-5-14-43-42-13-6-12-41-37-10-4-3-9-35(37)28-46(47(41)42)49-48(38)43/h1-28H
• InChIKey: OFAGPDJMSGNBJG-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	13.71
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 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The IUPAC name of 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (CID 90267057) is 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The canonical SMILES for 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is c1cc(-c2ccc3ccc4c5cc(-c6ccc7ccccc7c6)ccc5ccc4c3c2)c2c(c1)-c1cccc3c1c(cc1ccccc13)O2.

What is the InChIKey of 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The InChIKey is OFAGPDJMSGNBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O/c1-2-8-32-25-33(18-15-29(32)7-1)34-19-16-30-21-24-40-39(44(30)26-34)23-22-31-17-20-36(27-45(31)40)38-11-5-14-43-42-13-6-12-41-37-10-4-3-9-35(37)28-46(47(41)42)49-48(38)43/h1-28H.

What are the key properties of 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene has a molecular weight of 620.75 g/mol, XLogP of 13.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 90267057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).