4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline

C50H28F6N2S — CID 90193955

About 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline

4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline (PubChem CID 90193955) has the molecular formula C50H28F6N2S and a molecular weight of 802.84 g/mol. Its IUPAC name is 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline
• PubChem CID: 90193955
• Molecular Formula: C50H28F6N2S
• Molecular Weight: 802.84 g/mol
• Exact Mass: 802.19
• IUPAC Name: 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline
• SMILES: Fc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5cc6ccccc6s5)ccc3n4-c3ccccc3)cc2)c2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
• InChI: InChI=1S/C50H28F6N2S/c51-34-16-22-38(23-17-34)57(37-20-12-30(13-21-37)45-46(52)48(54)50(56)49(55)47(45)53)36-18-10-29(11-19-36)31-14-24-41-39(26-31)40-27-33(44-28-32-6-4-5-9-43(32)59-44)15-25-42(40)58(41)35-7-2-1-3-8-35/h1-28H
• InChIKey: RFMCFXFBBOWNLH-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.84
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline?

The IUPAC name of 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline (CID 90193955) is 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline.

What is the SMILES notation for 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline?

The canonical SMILES for 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline is Fc1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5cc6ccccc6s5)ccc3n4-c3ccccc3)cc2)c2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)cc1.

What is the InChIKey of 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline?

The InChIKey is RFMCFXFBBOWNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28F6N2S/c51-34-16-22-38(23-17-34)57(37-20-12-30(13-21-37)45-46(52)48(54)50(56)49(55)47(45)53)36-18-10-29(11-19-36)31-14-24-41-39(26-31)40-27-33(44-28-32-6-4-5-9-43(32)59-44)15-25-42(40)58(41)35-7-2-1-3-8-35/h1-28H.

What are the key properties of 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline?

4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline has a molecular weight of 802.84 g/mol, XLogP of 15.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]-N-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline is sourced from PubChem (CID 90193955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).