2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole

C54H34N4O2 — CID 146332516

About 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole

2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 146332516) has the molecular formula C54H34N4O2 and a molecular weight of 770.89 g/mol. Its IUPAC name is 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 146332516
• Molecular Formula: C54H34N4O2
• Molecular Weight: 770.89 g/mol
• Exact Mass: 770.27
• IUPAC Name: 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole
• SMILES: C1=C(c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5ccccc5c4)c3n2)CCC(c2nc3ccccc3o2)=C1
• InChI: InChI=1S/C54H34N4O2/c1-3-11-39-29-41(27-17-33(39)9-1)43-31-44(42-28-18-34-10-2-4-12-40(34)30-42)51-45(32-43)50(35-19-23-37(24-20-35)53-55-46-13-5-7-15-48(46)59-53)57-52(58-51)36-21-25-38(26-22-36)54-56-47-14-6-8-16-49(47)60-54/h1-21,23-25,27-32H,22,26H2
• InChIKey: SXKHGBPYEWMFLC-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.89
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole (CID 146332516) is 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole is C1=C(c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)c3cc(-c4ccc5ccccc5c4)cc(-c4ccc5ccccc5c4)c3n2)CCC(c2nc3ccccc3o2)=C1.

What is the InChIKey of 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole?

The InChIKey is SXKHGBPYEWMFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4O2/c1-3-11-39-29-41(27-17-33(39)9-1)43-31-44(42-28-18-34-10-2-4-12-40(34)30-42)51-45(32-43)50(35-19-23-37(24-20-35)53-55-46-13-5-7-15-48(46)59-53)57-52(58-51)36-21-25-38(26-22-36)54-56-47-14-6-8-16-49(47)60-54/h1-21,23-25,27-32H,22,26H2.

What are the key properties of 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole?

2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole has a molecular weight of 770.89 g/mol, XLogP of 14.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,3-dien-1-yl]-6,8-dinaphthalen-2-ylquinazolin-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 146332516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).