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

C46H28O — CID 153473885

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 153473885) has the molecular formula C46H28O and a molecular weight of 604.78 g/mol. Its IUPAC name is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 153473885
• Molecular Formula: C46H28O
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.26
• IUPAC Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5ccc6ccccc6c5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4cc(-c5ccccc5)ccc4c3)c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-10-29(11-3-1)31-18-19-33-27-34(21-20-32(33)26-31)44-37-14-6-8-16-39(37)45(40-17-9-7-15-38(40)44)35-23-24-42-41(28-35)46-36-13-5-4-12-30(36)22-25-43(46)47-42/h1-28H/i6D,7D,8D,9D,14D,15D,16D,17D
• InChIKey: MCQRFVUGTXQJSR-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-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 153473885) is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

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

The canonical SMILES for 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5ccc6ccccc6c5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4cc(-c5ccccc5)ccc4c3)c2c1[2H].

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

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

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-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-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 153473885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).