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

C46H28O — CID 170663618

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

3-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170663618) has the molecular formula C46H28O and a molecular weight of 607.80 g/mol. Its IUPAC name is 3-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 3-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 170663618
• Molecular Formula: C46H28O
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.28
• IUPAC Name: 3-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-12-29(13-3-1)34-24-32-16-6-7-17-35(32)42(26-34)46-39-20-10-8-18-37(39)45(38-19-9-11-21-40(38)46)33-22-23-36-41-25-30-14-4-5-15-31(30)27-44(41)47-43(36)28-33/h1-28H/i1D,2D,3D,6D,7D,12D,13D,16D,17D,24D,26D
• InChIKey: TVWSFAOUOCMJPI-HBITTXOFSA-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	607.80
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 3-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 3-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170663618) is 3-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 3-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c1[2H].

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

The InChIKey is TVWSFAOUOCMJPI-HBITTXOFSA-N. The full InChI is InChI=1S/C46H28O/c1-2-12-29(13-3-1)34-24-32-16-6-7-17-35(32)42(26-34)46-39-20-10-8-18-37(39)45(38-19-9-11-21-40(38)46)33-22-23-36-41-25-30-14-4-5-15-31(30)27-44(41)47-43(36)28-33/h1-28H/i1D,2D,3D,6D,7D,12D,13D,16D,17D,24D,26D.

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

3-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 607.80 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 3-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170663618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).