1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran

C46H28O — CID 170653818

About 1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran

1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran (PubChem CID 170653818) has the molecular formula C46H28O and a molecular weight of 608.80 g/mol. Its IUPAC name is 1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran
• PubChem CID: 170653818
• Molecular Formula: C46H28O
• Molecular Weight: 608.80 g/mol
• Exact Mass: 608.29
• IUPAC Name: 1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4ccc5oc6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7ccccc7)c([2H])c6c5c4)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-13-30(14-3-1)40-28-42-41-27-31(25-26-43(41)47-46(42)39-23-11-6-18-33(39)40)44-35-19-7-9-21-37(35)45(38-22-10-8-20-36(38)44)34-24-12-16-29-15-4-5-17-32(29)34/h1-28H/i4D,5D,6D,11D,12D,15D,16D,17D,18D,23D,24D,28D
• InChIKey: XYYHXPCCETXAGH-UOYREZFHSA-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	608.80
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 1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran (CID 170653818) is 1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4ccc5oc6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7ccccc7)c([2H])c6c5c4)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is XYYHXPCCETXAGH-UOYREZFHSA-N. The full InChI is InChI=1S/C46H28O/c1-2-13-30(14-3-1)40-28-42-41-27-31(25-26-43(41)47-46(42)39-23-11-6-18-33(39)40)44-35-19-7-9-21-37(35)45(38-22-10-8-20-36(38)44)34-24-12-16-29-15-4-5-17-32(29)34/h1-28H/i4D,5D,6D,11D,12D,15D,16D,17D,18D,23D,24D,28D.

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

1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran has a molecular weight of 608.80 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 1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170653818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).