2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole

C48H35N — CID 169070785

About 2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole

2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole (PubChem CID 169070785) has the molecular formula C48H35N and a molecular weight of 630.85 g/mol. Its IUPAC name is 2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole.

Molecular Properties

• Compound Name: 2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole
• PubChem CID: 169070785
• Molecular Formula: C48H35N
• Molecular Weight: 630.85 g/mol
• Exact Mass: 630.31
• IUPAC Name: 2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4cccc(-c5cccc(C6C(CC)=Nc7ccccc76)c5)c4)c4ccccc4c(-c4ccccc4)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C48H35N/c1-2-44-48(42-25-11-12-26-45(42)49-44)38-22-14-20-35(30-38)34-19-13-21-37(29-34)47-40-24-10-9-23-39(40)46(33-17-7-4-8-18-33)43-31-36(27-28-41(43)47)32-15-5-3-6-16-32/h3-31,48H,2H2,1H3/i3D,5D,6D,15D,16D
• InChIKey: NHNOZSBVHNQIEA-JXPHPVJHSA-N
• XLogP: 13.29
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.85
LogP ≤ 5	13.29
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-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole?

The IUPAC name of 2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole (CID 169070785) is 2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole.

What is the SMILES notation for 2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole?

The canonical SMILES for 2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4cccc(-c5cccc(C6C(CC)=Nc7ccccc76)c5)c4)c4ccccc4c(-c4ccccc4)c3c2)c([2H])c1[2H].

What is the InChIKey of 2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole?

The InChIKey is NHNOZSBVHNQIEA-JXPHPVJHSA-N. The full InChI is InChI=1S/C48H35N/c1-2-44-48(42-25-11-12-26-45(42)49-44)38-22-14-20-35(30-38)34-19-13-21-37(29-34)47-40-24-10-9-23-39(40)46(33-17-7-4-8-18-33)43-31-36(27-28-41(43)47)32-15-5-3-6-16-32/h3-31,48H,2H2,1H3/i3D,5D,6D,15D,16D.

What are the key properties of 2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole?

2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole has a molecular weight of 630.85 g/mol, XLogP of 13.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3-[3-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]phenyl]-3H-indole is sourced from PubChem (CID 169070785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).