2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole

C45H30N2O2 — CID 164803886

About 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 164803886) has the molecular formula C45H30N2O2 and a molecular weight of 634.77 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole
• PubChem CID: 164803886
• Molecular Formula: C45H30N2O2
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.26
• IUPAC Name: 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole
• SMILES: [2H]c1c([2H])c(-c2ccc3c(c2)C(C)(C)c2cc4ccccc4cc2-3)c([2H])c([2H])c1-c1cc(-c2nc3ccccc3o2)cc(-c2nc3ccccc3o2)c1
• InChI: InChI=1S/C45H30N2O2/c1-45(2)37-26-31(19-20-35(37)36-24-29-9-3-4-10-30(29)25-38(36)45)27-15-17-28(18-16-27)32-21-33(43-46-39-11-5-7-13-41(39)48-43)23-34(22-32)44-47-40-12-6-8-14-42(40)49-44/h3-26H,1-2H3/i15D,16D,17D,18D
• InChIKey: SILMFQLFXWGHSD-OCOLLXALSA-N
• XLogP: 12.10
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole (CID 164803886) is 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole is [2H]c1c([2H])c(-c2ccc3c(c2)C(C)(C)c2cc4ccccc4cc2-3)c([2H])c([2H])c1-c1cc(-c2nc3ccccc3o2)cc(-c2nc3ccccc3o2)c1.

What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole?

The InChIKey is SILMFQLFXWGHSD-OCOLLXALSA-N. The full InChI is InChI=1S/C45H30N2O2/c1-45(2)37-26-31(19-20-35(37)36-24-29-9-3-4-10-30(29)25-38(36)45)27-15-17-28(18-16-27)32-21-33(43-46-39-11-5-7-13-41(39)48-43)23-34(22-32)44-47-40-12-6-8-14-42(40)49-44/h3-26H,1-2H3/i15D,16D,17D,18D.

What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole?

2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 634.77 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzoxazol-2-yl)-5-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).