10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine

C43H31N5O2 — CID 129150919

About 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine

10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine (PubChem CID 129150919) has the molecular formula C43H31N5O2 and a molecular weight of 649.75 g/mol. Its IUPAC name is 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine
• PubChem CID: 129150919
• Molecular Formula: C43H31N5O2
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.25
• IUPAC Name: 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine
• SMILES: C=C/C=C\C1=C(C)Oc2ccccc2N1c1cc(-c2nc3cccnc3n2-c2ccccc2)cc(N2c3ccccc3Oc3ccccc32)c1
• InChI: InChI=1S/C43H31N5O2/c1-3-4-18-35-29(2)49-39-22-11-8-19-36(39)46(35)32-26-30(42-45-34-17-14-25-44-43(34)48(42)31-15-6-5-7-16-31)27-33(28-32)47-37-20-9-12-23-40(37)50-41-24-13-10-21-38(41)47/h3-28H,1H2,2H3/b18-4-
• InChIKey: TZRLZNRGFCSGEF-LMXLVEHLSA-N
• XLogP: 11.17
• TPSA: 55.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine?

The IUPAC name of 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine (CID 129150919) is 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine.

What is the SMILES notation for 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine?

The canonical SMILES for 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine is C=C/C=C\C1=C(C)Oc2ccccc2N1c1cc(-c2nc3cccnc3n2-c2ccccc2)cc(N2c3ccccc3Oc3ccccc32)c1.

What is the InChIKey of 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine?

The InChIKey is TZRLZNRGFCSGEF-LMXLVEHLSA-N. The full InChI is InChI=1S/C43H31N5O2/c1-3-4-18-35-29(2)49-39-22-11-8-19-36(39)46(35)32-26-30(42-45-34-17-14-25-44-43(34)48(42)31-15-6-5-7-16-31)27-33(28-32)47-37-20-9-12-23-40(37)50-41-24-13-10-21-38(41)47/h3-28H,1H2,2H3/b18-4-.

What are the key properties of 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine?

10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine has a molecular weight of 649.75 g/mol, XLogP of 11.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1,4-benzoxazin-4-yl]-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]phenoxazine is sourced from PubChem (CID 129150919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).