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

C56H33F5N2S — CID 90193973

IUPACN-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline
SMILESFc1c(F)c(F)c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4cc(-c6cc7ccccc7s6)ccc4n5-c4ccccc4)cc3)cc2)c(F)c1F
InChIInChI=1S/C56H33F5N2S/c57-52-51(53(58)55(60)56(61)54(52)59)37-19-27-44(28-20-37)62(42-23-15-35(16-24-42)34-9-3-1-4-10-34)43-25-17-36(18-26-43)38-21-29-47-45(31-38)46-32-40(50-33-39-11-7-8-14-49(39)64-50)22-30-48(46)63(47)41-12-5-2-6-13-41/h1-33H
InChIKeySVVSUQFYMKKKRP-UHFFFAOYSA-N
MW860.95 g/mol
LogP16.83
Rot. Bonds8

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

N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline (PubChem CID 90193973) has the molecular formula C56H33F5N2S and a molecular weight of 860.95 g/mol. Its IUPAC name is N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline
PubChem CID90193973
Molecular FormulaC56H33F5N2S
Molecular Weight860.95 g/mol
Exact Mass860.23
IUPAC NameN-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline
SMILESFc1c(F)c(F)c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4cc(-c6cc7ccccc7s6)ccc4n5-c4ccccc4)cc3)cc2)c(F)c1F
InChIInChI=1S/C56H33F5N2S/c57-52-51(53(58)55(60)56(61)54(52)59)37-19-27-44(28-20-37)62(42-23-15-35(16-24-42)34-9-3-1-4-10-34)43-25-17-36(18-26-43)38-21-29-47-45(31-38)46-32-40(50-33-39-11-7-8-14-49(39)64-50)22-30-48(46)63(47)41-12-5-2-6-13-41/h1-33H
InChIKeySVVSUQFYMKKKRP-UHFFFAOYSA-N
XLogP16.83
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.95
LogP ≤ 516.83
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]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline?
The IUPAC name of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline (CID 90193973) is N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline is Fc1c(F)c(F)c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4cc(-c6cc7ccccc7s6)ccc4n5-c4ccccc4)cc3)cc2)c(F)c1F.
What is the InChIKey of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline?
The InChIKey is SVVSUQFYMKKKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33F5N2S/c57-52-51(53(58)55(60)56(61)54(52)59)37-19-27-44(28-20-37)62(42-23-15-35(16-24-42)34-9-3-1-4-10-34)43-25-17-36(18-26-43)38-21-29-47-45(31-38)46-32-40(50-33-39-11-7-8-14-49(39)64-50)22-30-48(46)63(47)41-12-5-2-6-13-41/h1-33H.
What are the key properties of N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline?
N-[4-[6-(1-benzothiophen-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline has a molecular weight of 860.95 g/mol, XLogP of 16.83, 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]-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-phenylaniline is sourced from PubChem (CID 90193973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).