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

C46H28O — CID 170661809

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

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170661809) has the molecular formula C46H28O and a molecular weight of 610.81 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]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-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 170661809
• Molecular Formula: C46H28O
• Molecular Weight: 610.81 g/mol
• Exact Mass: 610.30
• IUPAC Name: 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3c4ccccc4c(-c4c([2H])c([2H])c5oc6c7c([2H])c([2H])c([2H])c([2H])c7c([2H])c([2H])c6c5c4[2H])c4ccccc34)c3ccccc3c2)c([2H])c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-12-29(13-3-1)33-26-31-15-5-6-16-34(31)42(28-33)45-38-20-10-8-18-36(38)44(37-19-9-11-21-39(37)45)32-23-25-43-41(27-32)40-24-22-30-14-4-7-17-35(30)46(40)47-43/h1-28H/i1D,2D,3D,4D,7D,12D,13D,14D,17D,22D,23D,24D,25D,27D
• InChIKey: BOBSCDDECZDFLH-PBTFWZOWSA-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	610.81
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 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]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-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170661809) is 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]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-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]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-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2cc(-c3c4ccccc4c(-c4c([2H])c([2H])c5oc6c7c([2H])c([2H])c([2H])c([2H])c7c([2H])c([2H])c6c5c4[2H])c4ccccc34)c3ccccc3c2)c([2H])c1[2H].

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

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

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

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 610.81 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 1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170661809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).