10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran

C46H28O — CID 153473732

About 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran

10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 153473732) has the molecular formula C46H28O and a molecular weight of 604.78 g/mol. Its IUPAC name is 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 153473732
• Molecular Formula: C46H28O
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.26
• IUPAC Name: 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4cc(-c5ccc6oc7ccc8ccccc8c7c6c5)ccc4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-11-30(12-3-1)44-37-14-6-8-16-39(37)45(40-17-9-7-15-38(40)44)35-21-20-31-26-32(18-19-33(31)27-35)34-23-24-42-41(28-34)46-36-13-5-4-10-29(36)22-25-43(46)47-42/h1-28H/i6D,7D,8D,9D,14D,15D,16D,17D
• InChIKey: YNNMXDBWJZUGMW-MPTKUDDZSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	13.20
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 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran (CID 153473732) is 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4cc(-c5ccc6oc7ccc8ccccc8c7c6c5)ccc4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].

What is the InChIKey of 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

The InChIKey is YNNMXDBWJZUGMW-MPTKUDDZSA-N. The full InChI is InChI=1S/C46H28O/c1-2-11-30(12-3-1)44-37-14-6-8-16-39(37)45(40-17-9-7-15-38(40)44)35-21-20-31-26-32(18-19-33(31)27-35)34-23-24-42-41(28-34)46-36-13-5-4-10-29(36)22-25-43(46)47-42/h1-28H/i6D,7D,8D,9D,14D,15D,16D,17D.

What are the key properties of 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 604.78 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 153473732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).