N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline

C50H31NO2S — CID 164744498

IUPACN-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline
SMILESc1ccc2sc(-c3ccc(N(c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc3)cc2c1
InChIInChI=1S/C50H31NO2S/c1-6-12-49-37(7-1)31-50(54-49)34-17-25-40(26-18-34)51(38-21-13-32(14-22-38)35-19-27-47-43(29-35)41-8-2-4-10-45(41)52-47)39-23-15-33(16-24-39)36-20-28-48-44(30-36)42-9-3-5-11-46(42)53-48/h1-31H
InChIKeyCTAIJFLGGHLHNJ-UHFFFAOYSA-N
MW709.87 g/mol
LogP15.17
Rot. Bonds6

About N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline

N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline (PubChem CID 164744498) has the molecular formula C50H31NO2S and a molecular weight of 709.87 g/mol. Its IUPAC name is N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline
PubChem CID164744498
Molecular FormulaC50H31NO2S
Molecular Weight709.87 g/mol
Exact Mass709.21
IUPAC NameN-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline
SMILESc1ccc2sc(-c3ccc(N(c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc3)cc2c1
InChIInChI=1S/C50H31NO2S/c1-6-12-49-37(7-1)31-50(54-49)34-17-25-40(26-18-34)51(38-21-13-32(14-22-38)35-19-27-47-43(29-35)41-8-2-4-10-45(41)52-47)39-23-15-33(16-24-39)36-20-28-48-44(30-36)42-9-3-5-11-46(42)53-48/h1-31H
InChIKeyCTAIJFLGGHLHNJ-UHFFFAOYSA-N
XLogP15.17
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-4-phenylaniline
CID 164744492
N-[4-(1-benzothiophen-2-yl)phenyl]-4-(4-dibenzofuran-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 164744723
2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146183037
N,N-bis(4-dibenzofuran-2-ylphenyl)-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]aniline
CID 58510590
4-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline;4-dibenzothiophen-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline
CID 157275659
N-[4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-4-phenylaniline
CID 118405496
N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-[4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]-N-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-4-[4-[4-[4-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]-N-phenylaniline
CID 159194116
3-dibenzofuran-2-yl-N-(3-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)aniline
CID 118428337
4-(1-benzothiophen-2-yl)-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
CID 58636103
3-dibenzofuran-2-yl-N,N-bis(4-phenylphenyl)aniline
CID 121327922
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]naphthalen-2-amine
CID 118405802
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline
CID 118428359

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline?
The IUPAC name of N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline (CID 164744498) is N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline.
What is the SMILES notation for N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline?
The canonical SMILES for N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline is c1ccc2sc(-c3ccc(N(c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)cc3)cc2c1.
What is the InChIKey of N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline?
The InChIKey is CTAIJFLGGHLHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NO2S/c1-6-12-49-37(7-1)31-50(54-49)34-17-25-40(26-18-34)51(38-21-13-32(14-22-38)35-19-27-47-43(29-35)41-8-2-4-10-45(41)52-47)39-23-15-33(16-24-39)36-20-28-48-44(30-36)42-9-3-5-11-46(42)53-48/h1-31H.
What are the key properties of N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline?
N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline has a molecular weight of 709.87 g/mol, XLogP of 15.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline is sourced from PubChem (CID 164744498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).