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

C48H30O — CID 170653462

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

1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 170653462) has the molecular formula C48H30O and a molecular weight of 627.80 g/mol. Its IUPAC name is 1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 170653462
• Molecular Formula: C48H30O
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.26
• IUPAC Name: 1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3cccc(-c4cccc5oc6cc7ccccc7cc6c45)c3)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-14-31(15-3-1)36-20-6-7-21-38(36)47-41-24-10-8-22-39(41)46(40-23-9-11-25-42(40)47)35-19-12-18-34(28-35)37-26-13-27-44-48(37)43-29-32-16-4-5-17-33(32)30-45(43)49-44/h1-30H/i1D,2D,3D,14D,15D
• InChIKey: NUVGAXWDPZQNTM-IRYSBDQPSA-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	627.80
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-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran (CID 170653462) is 1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3cccc(-c4cccc5oc6cc7ccccc7cc6c45)c3)c3ccccc23)c([2H])c1[2H].

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

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

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

1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 627.80 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-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170653462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).