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

C39H18F4N4OS — CID 155645285

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

2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155645285) has the molecular formula C39H18F4N4OS and a molecular weight of 666.66 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
• PubChem CID: 155645285
• Molecular Formula: C39H18F4N4OS
• Molecular Weight: 666.66 g/mol
• Exact Mass: 666.11
• IUPAC Name: 2-[6-(1,3-benzothiazol-2-yl)-9-[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(-c5nc6ccccc6s5)ccc43)cc2)c(F)c1F
• InChI: InChI=1S/C39H18F4N4OS/c1-44-37-35(42)33(40)32(34(41)36(37)43)20-10-14-23(15-11-20)47-28-16-12-21(38-45-26-6-2-4-8-30(26)48-38)18-24(28)25-19-22(13-17-29(25)47)39-46-27-7-3-5-9-31(27)49-39/h2-19H
• InChIKey: GFJQPVBTWJRQGA-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 48.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.66
LogP ≤ 5	11.64
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-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole?

The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole (CID 155645285) is 2-[6-(1,3-benzothiazol-2-yl)-9-[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-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[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(-c5nc6ccccc6s5)ccc43)cc2)c(F)c1F.

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

The InChIKey is GFJQPVBTWJRQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18F4N4OS/c1-44-37-35(42)33(40)32(34(41)36(37)43)20-10-14-23(15-11-20)47-28-16-12-21(38-45-26-6-2-4-8-30(26)48-38)18-24(28)25-19-22(13-17-29(25)47)39-46-27-7-3-5-9-31(27)49-39/h2-19H.

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

2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 666.66 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155645285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).