2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole

C45H22F4N4O2 — CID 155645294

About 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole

2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155645294) has the molecular formula C45H22F4N4O2 and a molecular weight of 726.69 g/mol. Its IUPAC name is 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
• PubChem CID: 155645294
• Molecular Formula: C45H22F4N4O2
• Molecular Weight: 726.69 g/mol
• Exact Mass: 726.17
• IUPAC Name: 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
• SMILES: [C-]#[N+]c1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c(-c3ccccc3)c2)c(F)c1F
• InChI: InChI=1S/C45H22F4N4O2/c1-50-43-41(48)39(46)38(40(47)42(43)49)25-15-18-33(28(21-25)24-9-3-2-4-10-24)53-34-19-16-26(44-51-31-11-5-7-13-36(31)54-44)22-29(34)30-23-27(17-20-35(30)53)45-52-32-12-6-8-14-37(32)55-45/h2-23H
• InChIKey: KUDWUIQGXSXBAN-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 61.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.69
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole?

The IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole (CID 155645294) is 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole is [C-]#[N+]c1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c(-c3ccccc3)c2)c(F)c1F.

What is the InChIKey of 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole?

The InChIKey is KUDWUIQGXSXBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H22F4N4O2/c1-50-43-41(48)39(46)38(40(47)42(43)49)25-15-18-33(28(21-25)24-9-3-2-4-10-24)53-34-19-16-26(44-51-31-11-5-7-13-36(31)54-44)22-29(34)30-23-27(17-20-35(30)53)45-52-32-12-6-8-14-37(32)55-45/h2-23H.

What are the key properties of 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole?

2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 726.69 g/mol, XLogP of 12.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155645294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).