2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole

C40H25N2O2PS — CID 118672933

About 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole

2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole (PubChem CID 118672933) has the molecular formula C40H25N2O2PS and a molecular weight of 628.69 g/mol. Its IUPAC name is 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole
• PubChem CID: 118672933
• Molecular Formula: C40H25N2O2PS
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.14
• IUPAC Name: 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole
• SMILES: O=P(c1ccc(-c2nc3ccccc3o2)cc1)(c1ccc(-c2nc3ccccc3s2)cc1)c1ccc2c(ccc3ccccc32)c1
• InChI: InChI=1S/C40H25N2O2PS/c43-45(32-23-24-34-29(25-32)14-13-26-7-1-2-8-33(26)34,30-19-15-27(16-20-30)39-41-35-9-3-5-11-37(35)44-39)31-21-17-28(18-22-31)40-42-36-10-4-6-12-38(36)46-40/h1-25H
• InChIKey: YBWVGHWNQUJZMS-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 55.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole (CID 118672933) is 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole is O=P(c1ccc(-c2nc3ccccc3o2)cc1)(c1ccc(-c2nc3ccccc3s2)cc1)c1ccc2c(ccc3ccccc32)c1.

What is the InChIKey of 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole?

The InChIKey is YBWVGHWNQUJZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N2O2PS/c43-45(32-23-24-34-29(25-32)14-13-26-7-1-2-8-33(26)34,30-19-15-27(16-20-30)39-41-35-9-3-5-11-37(35)44-39)31-21-17-28(18-22-31)40-42-36-10-4-6-12-38(36)46-40/h1-25H.

What are the key properties of 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole?

2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole has a molecular weight of 628.69 g/mol, XLogP of 9.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(1,3-benzothiazol-2-yl)phenyl]-phenanthren-2-ylphosphoryl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 118672933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).