2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran

C48H30O — CID 171449649

About 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran

2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran (PubChem CID 171449649) has the molecular formula C48H30O and a molecular weight of 623.77 g/mol. Its IUPAC name is 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran.

Molecular Properties

• Compound Name: 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
• PubChem CID: 171449649
• Molecular Formula: C48H30O
• Molecular Weight: 623.77 g/mol
• Exact Mass: 623.24
• IUPAC Name: 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
• SMILES: [2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6oc7c(-c8ccccc8)cccc7c6c5)c5ccccc45)cc3)ccc2c1
• InChI: InChI=1S/C48H30O/c1-2-12-33(13-3-1)38-19-10-20-43-44-30-37(27-28-45(44)49-48(38)43)47-41-17-8-6-15-39(41)46(40-16-7-9-18-42(40)47)34-24-21-32(22-25-34)36-26-23-31-11-4-5-14-35(31)29-36/h1-30H/i4D
• InChIKey: RKPOHAAHWHVHBJ-QYKNYGDISA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.77
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran?

The IUPAC name of 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran (CID 171449649) is 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran.

What is the SMILES notation for 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran?

The canonical SMILES for 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran is [2H]c1ccc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6oc7c(-c8ccccc8)cccc7c6c5)c5ccccc45)cc3)ccc2c1.

What is the InChIKey of 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran?

The InChIKey is RKPOHAAHWHVHBJ-QYKNYGDISA-N. The full InChI is InChI=1S/C48H30O/c1-2-12-33(13-3-1)38-19-10-20-43-44-30-37(27-28-45(44)49-48(38)43)47-41-17-8-6-15-39(41)46(40-16-7-9-18-42(40)47)34-24-21-32(22-25-34)36-26-23-31-11-4-5-14-35(31)29-36/h1-30H/i4D.

What are the key properties of 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran?

2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran has a molecular weight of 623.77 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran is sourced from PubChem (CID 171449649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).