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

C46H28O — CID 170662421

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

9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170662421) has the molecular formula C46H28O and a molecular weight of 602.77 g/mol. Its IUPAC name is 9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 170662421
• Molecular Formula: C46H28O
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.25
• IUPAC Name: 9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccccc3)c([2H])c(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6ccc54)c4ccccc34)c([2H])c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-12-29(13-3-1)42-27-33(26-31-15-5-6-16-34(31)42)45-39-20-10-8-18-37(39)44(38-19-9-11-21-40(38)45)32-23-24-36-41-25-22-30-14-4-7-17-35(30)46(41)47-43(36)28-32/h1-28H/i5D,6D,15D,16D,26D,27D
• InChIKey: QQYMJYSXAAZWEB-VRKKZMBDSA-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	602.77
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 9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170662421) is 9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccccc3)c([2H])c(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6ccc54)c4ccccc34)c([2H])c2c1[2H].

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

The InChIKey is QQYMJYSXAAZWEB-VRKKZMBDSA-N. The full InChI is InChI=1S/C46H28O/c1-2-12-29(13-3-1)42-27-33(26-31-15-5-6-16-34(31)42)45-39-20-10-8-18-37(39)44(38-19-9-11-21-40(38)45)32-23-24-36-41-25-22-30-14-4-7-17-35(30)46(41)47-43(36)28-32/h1-28H/i5D,6D,15D,16D,26D,27D.

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

9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 602.77 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 9-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170662421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).