1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C48H30O — CID 170661702

About 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170661702) has the molecular formula C48H30O and a molecular weight of 639.87 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 170661702
• Molecular Formula: C48H30O
• Molecular Weight: 639.87 g/mol
• Exact Mass: 639.34
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4c([2H])c([2H])c5oc6c7c([2H])c([2H])c([2H])c([2H])c7c([2H])c([2H])c6c5c4[2H])c4ccccc34)c([2H])c2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-13-31(14-4-1)36-26-24-34(29-43(36)32-15-5-2-6-16-32)46-38-19-9-11-21-40(38)47(41-22-12-10-20-39(41)46)35-25-28-45-44(30-35)42-27-23-33-17-7-8-18-37(33)48(42)49-45/h1-30H/i1D,3D,4D,7D,8D,13D,14D,17D,18D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: BTDYRPSCIZSLGV-AMCRHXTRSA-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	639.87
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 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170661702) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4c([2H])c([2H])c5oc6c7c([2H])c([2H])c([2H])c([2H])c7c([2H])c([2H])c6c5c4[2H])c4ccccc34)c([2H])c2-c2ccccc2)c([2H])c1[2H].

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

The InChIKey is BTDYRPSCIZSLGV-AMCRHXTRSA-N. The full InChI is InChI=1S/C48H30O/c1-3-13-31(14-4-1)36-26-24-34(29-43(36)32-15-5-2-6-16-32)46-38-19-9-11-21-40(38)47(41-22-12-10-20-39(41)46)35-25-28-45-44(30-35)42-27-23-33-17-7-8-18-37(33)48(42)49-45/h1-30H/i1D,3D,4D,7D,8D,13D,14D,17D,18D,23D,24D,25D,26D,27D,28D,29D,30D.

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

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 639.87 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 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[2,3,6-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170661702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).