2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol

C38H28N2O4 — CID 155635706

About 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol

2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol (PubChem CID 155635706) has the molecular formula C38H28N2O4 and a molecular weight of 576.65 g/mol. Its IUPAC name is 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol.

Molecular Properties

• Compound Name: 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol
• PubChem CID: 155635706
• Molecular Formula: C38H28N2O4
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(-c4c(OCCO)ccc5cc(-c6cccc([N+]#[C-])c6)ccc45)c(OCCO)ccc3c2)c1
• InChI: InChI=1S/C38H28N2O4/c1-39-31-7-3-5-25(23-31)27-9-13-33-29(21-27)11-15-35(43-19-17-41)37(33)38-34-14-10-28(26-6-4-8-32(24-26)40-2)22-30(34)12-16-36(38)44-20-18-42/h3-16,21-24,41-42H,17-20H2
• InChIKey: BTIRYMFMFCUIAF-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 67.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol?

The IUPAC name of 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol (CID 155635706) is 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol.

What is the SMILES notation for 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol?

The canonical SMILES for 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol is [C-]#[N+]c1cccc(-c2ccc3c(-c4c(OCCO)ccc5cc(-c6cccc([N+]#[C-])c6)ccc45)c(OCCO)ccc3c2)c1.

What is the InChIKey of 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol?

The InChIKey is BTIRYMFMFCUIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O4/c1-39-31-7-3-5-25(23-31)27-9-13-33-29(21-27)11-15-35(43-19-17-41)37(33)38-34-14-10-28(26-6-4-8-32(24-26)40-2)22-30(34)12-16-36(38)44-20-18-42/h3-16,21-24,41-42H,17-20H2.

What are the key properties of 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol?

2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol has a molecular weight of 576.65 g/mol, XLogP of 8.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol is sourced from PubChem (CID 155635706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).