(1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine

C49H35N5O — CID 174334163

About (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine

(1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine (PubChem CID 174334163) has the molecular formula C49H35N5O and a molecular weight of 709.85 g/mol. Its IUPAC name is (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine.

Molecular Properties

• Compound Name: (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine
• PubChem CID: 174334163
• Molecular Formula: C49H35N5O
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.28
• IUPAC Name: (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine
• SMILES: N/C=C\C=C(/N)c1nc2ccc(-c3cccc(-c4ccc5ccccc5c4-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)cc2o1
• InChI: InChI=1S/C49H35N5O/c50-27-11-22-42(51)49-54-43-26-24-36(30-46(43)55-49)35-17-9-18-37(28-35)41-25-23-32-12-7-8-21-40(32)47(41)38-19-10-20-39(29-38)48-52-44(33-13-3-1-4-14-33)31-45(53-48)34-15-5-2-6-16-34/h1-31H,50-51H2/b27-11-,42-22-
• InChIKey: BJJUFVJYELOIGZ-FHFMDJASSA-N
• XLogP: 11.55
• TPSA: 103.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine?

The IUPAC name of (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine (CID 174334163) is (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine.

What is the SMILES notation for (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine?

The canonical SMILES for (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine is N/C=C\C=C(/N)c1nc2ccc(-c3cccc(-c4ccc5ccccc5c4-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)cc2o1.

What is the InChIKey of (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine?

The InChIKey is BJJUFVJYELOIGZ-FHFMDJASSA-N. The full InChI is InChI=1S/C49H35N5O/c50-27-11-22-42(51)49-54-43-26-24-36(30-46(43)55-49)35-17-9-18-37(28-35)41-25-23-32-12-7-8-21-40(32)47(41)38-19-10-20-39(29-38)48-52-44(33-13-3-1-4-14-33)31-45(53-48)34-15-5-2-6-16-34/h1-31H,50-51H2/b27-11-,42-22-.

What are the key properties of (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine?

(1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine has a molecular weight of 709.85 g/mol, XLogP of 11.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3Z)-1-[6-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazol-2-yl]buta-1,3-diene-1,4-diamine is sourced from PubChem (CID 174334163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).