2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C46H28O — CID 170664201

About 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170664201) has the molecular formula C46H28O and a molecular weight of 611.82 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 170664201
• Molecular Formula: C46H28O
• Molecular Weight: 611.82 g/mol
• Exact Mass: 611.31
• IUPAC Name: 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c(-c2c3ccccc3c(-c3c([2H])c(-c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c3ccccc23)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-13-29(14-3-1)40-27-33(25-32-17-6-7-18-34(32)40)44-35-19-8-10-21-37(35)45(38-22-11-9-20-36(38)44)39-23-12-24-42-46(39)41-26-30-15-4-5-16-31(30)28-43(41)47-42/h1-28H/i4D,5D,6D,7D,12D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D
• InChIKey: GSTAYEDJCNGGCS-GBTBWCCYSA-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	611.82
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 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170664201) is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c(-c2c3ccccc3c(-c3c([2H])c(-c4ccccc4)c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c3ccccc23)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H].

What is the InChIKey of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

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

What are the key properties of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 611.82 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 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170664201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).