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

C56H32F6N2S — CID 90193962

IUPACN-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline
SMILESFc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4cc(-c6cc7ccccc7s6)ccc4n5-c4ccccc4)cc3)c3ccc(-c4c(F)c(F)c(F)c(F)c4F)cc3)cc2)cc1
InChIInChI=1S/C56H32F6N2S/c57-40-20-10-33(11-21-40)34-12-22-42(23-13-34)63(44-26-16-36(17-27-44)51-52(58)54(60)56(62)55(61)53(51)59)43-24-14-35(15-25-43)37-18-28-47-45(30-37)46-31-39(50-32-38-6-4-5-9-49(38)65-50)19-29-48(46)64(47)41-7-2-1-3-8-41/h1-32H
InChIKeyULAHXBWZAUMCAE-UHFFFAOYSA-N
MW878.94 g/mol
LogP16.97
Rot. Bonds8

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

N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline (PubChem CID 90193962) has the molecular formula C56H32F6N2S and a molecular weight of 878.94 g/mol. Its IUPAC name is N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline
PubChem CID90193962
Molecular FormulaC56H32F6N2S
Molecular Weight878.94 g/mol
Exact Mass878.22
IUPAC NameN-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline
SMILESFc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4cc(-c6cc7ccccc7s6)ccc4n5-c4ccccc4)cc3)c3ccc(-c4c(F)c(F)c(F)c(F)c4F)cc3)cc2)cc1
InChIInChI=1S/C56H32F6N2S/c57-40-20-10-33(11-21-40)34-12-22-42(23-13-34)63(44-26-16-36(17-27-44)51-52(58)54(60)56(62)55(61)53(51)59)43-24-14-35(15-25-43)37-18-28-47-45(30-37)46-31-39(50-32-38-6-4-5-9-49(38)65-50)19-29-48(46)64(47)41-7-2-1-3-8-41/h1-32H
InChIKeyULAHXBWZAUMCAE-UHFFFAOYSA-N
XLogP16.97
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.94
LogP ≤ 516.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline?
The IUPAC name of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline (CID 90193962) is N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline.
What is the SMILES notation for N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline?
The canonical SMILES for N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline is Fc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4cc(-c6cc7ccccc7s6)ccc4n5-c4ccccc4)cc3)c3ccc(-c4c(F)c(F)c(F)c(F)c4F)cc3)cc2)cc1.
What is the InChIKey of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline?
The InChIKey is ULAHXBWZAUMCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32F6N2S/c57-40-20-10-33(11-21-40)34-12-22-42(23-13-34)63(44-26-16-36(17-27-44)51-52(58)54(60)56(62)55(61)53(51)59)43-24-14-35(15-25-43)37-18-28-47-45(30-37)46-31-39(50-32-38-6-4-5-9-49(38)65-50)19-29-48(46)64(47)41-7-2-1-3-8-41/h1-32H.
What are the key properties of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline?
N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline has a molecular weight of 878.94 g/mol, XLogP of 16.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-4-(4-fluorophenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]aniline is sourced from PubChem (CID 90193962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).