4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile

C38H17F4N5OS — CID 155366212

About 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile

4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 155366212) has the molecular formula C38H17F4N5OS and a molecular weight of 667.65 g/mol. Its IUPAC name is 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile
• PubChem CID: 155366212
• Molecular Formula: C38H17F4N5OS
• Molecular Weight: 667.65 g/mol
• Exact Mass: 667.11
• IUPAC Name: 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile
• SMILES: N#Cc1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cn2)c(F)c1F
• InChI: InChI=1S/C38H17F4N5OS/c39-33-24(17-43)34(40)36(42)32(35(33)41)27-12-11-21(18-44-27)47-28-13-9-19(37-45-25-5-1-3-7-30(25)48-37)15-22(28)23-16-20(10-14-29(23)47)38-46-26-6-2-4-8-31(26)49-38/h1-16,18H
• InChIKey: HGRVGHVKJRATPK-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 80.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.65
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile?

The IUPAC name of 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile (CID 155366212) is 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile.

What is the SMILES notation for 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile?

The canonical SMILES for 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cn2)c(F)c1F.

What is the InChIKey of 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile?

The InChIKey is HGRVGHVKJRATPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H17F4N5OS/c39-33-24(17-43)34(40)36(42)32(35(33)41)27-12-11-21(18-44-27)47-28-13-9-19(37-45-25-5-1-3-7-30(25)48-37)15-22(28)23-16-20(10-14-29(23)47)38-46-26-6-2-4-8-31(26)49-38/h1-16,18H.

What are the key properties of 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile?

4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 667.65 g/mol, XLogP of 10.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-(1,3-benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 155366212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).