2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole

C61H38N2O2 — CID 164803969

About 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole

2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 164803969) has the molecular formula C61H38N2O2 and a molecular weight of 830.99 g/mol. Its IUPAC name is 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 164803969
• Molecular Formula: C61H38N2O2
• Molecular Weight: 830.99 g/mol
• Exact Mass: 830.29
• IUPAC Name: 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
• SMILES: c1ccc(C2(c3ccccc3)c3cc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc(-c5ccc(-c6nc7ccccc7o6)cc5)c4)ccc3-c3ccc4ccccc4c32)cc1
• InChI: InChI=1S/C61H38N2O2/c1-3-14-48(15-4-1)61(49-16-5-2-6-17-49)53-38-44(32-33-51(53)52-34-31-41-13-7-8-18-50(41)58(52)61)47-36-45(39-23-27-42(28-24-39)59-62-54-19-9-11-21-56(54)64-59)35-46(37-47)40-25-29-43(30-26-40)60-63-55-20-10-12-22-57(55)65-60/h1-38H
• InChIKey: AGZVTDVRGAQXND-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.99
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole (CID 164803969) is 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole is c1ccc(C2(c3ccccc3)c3cc(-c4cc(-c5ccc(-c6nc7ccccc7o6)cc5)cc(-c5ccc(-c6nc7ccccc7o6)cc5)c4)ccc3-c3ccc4ccccc4c32)cc1.

What is the InChIKey of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole?

The InChIKey is AGZVTDVRGAQXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2O2/c1-3-14-48(15-4-1)61(49-16-5-2-6-17-49)53-38-44(32-33-51(53)52-34-31-41-13-7-8-18-50(41)58(52)61)47-36-45(39-23-27-42(28-24-39)59-62-54-19-9-11-21-56(54)64-59)35-46(37-47)40-25-29-43(30-26-40)60-63-55-20-10-12-22-57(55)65-60/h1-38H.

What are the key properties of 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole?

2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 830.99 g/mol, XLogP of 15.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).