2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine

C54H36N2OS — CID 170044035

IUPAC2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(N(c4ccccc4)c4cccc5sc6ccccc6c45)cc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C54H36N2OS/c1-4-15-37(16-5-1)39-27-31-42(32-28-39)55(43-33-29-40(30-34-43)38-17-6-2-7-18-38)49-36-44(35-47-45-21-10-12-24-50(45)57-54(47)49)56(41-19-8-3-9-20-41)48-23-14-26-52-53(48)46-22-11-13-25-51(46)58-52/h1-36H
InChIKeyZROZQCLIOZBTRE-UHFFFAOYSA-N
MW760.96 g/mol
LogP16.23
Rot. Bonds8

About 2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine

2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine (PubChem CID 170044035) has the molecular formula C54H36N2OS and a molecular weight of 760.96 g/mol. Its IUPAC name is 2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine.

Molecular Properties

Compound Name2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine
PubChem CID170044035
Molecular FormulaC54H36N2OS
Molecular Weight760.96 g/mol
Exact Mass760.25
IUPAC Name2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(N(c4ccccc4)c4cccc5sc6ccccc6c45)cc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C54H36N2OS/c1-4-15-37(16-5-1)39-27-31-42(32-28-39)55(43-33-29-40(30-34-43)38-17-6-2-7-18-38)49-36-44(35-47-45-21-10-12-24-50(45)57-54(47)49)56(41-19-8-3-9-20-41)48-23-14-26-52-53(48)46-22-11-13-25-51(46)58-52/h1-36H
InChIKeyZROZQCLIOZBTRE-UHFFFAOYSA-N
XLogP16.23
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.96
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine
CID 146550866
N-(4-dibenzofuran-4-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167329288
N-(3-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-2-ylphenyl)dibenzothiophen-1-amine
CID 164955040
1-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-1-N-(4-phenylphenyl)dibenzothiophene-1,7-diamine
CID 146574153
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-1-amine
CID 164968895
N-dibenzothiophen-1-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-4-amine
CID 168805096
N-dibenzothiophen-1-yl-N-[4-(4-fluorophenyl)phenyl]dibenzofuran-4-amine
CID 163746061
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N-phenyldibenzofuran-4-amine
CID 170040170
N-(3-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-4-amine
CID 164987719
N-dibenzothiophen-3-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163957586
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155186790
N-phenyl-N-[4-[2-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]phenyl]dibenzothiophen-1-amine
CID 156521073

Frequently Asked Questions

What is the IUPAC name of 2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine?
The IUPAC name of 2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine (CID 170044035) is 2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine.
What is the SMILES notation for 2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine?
The canonical SMILES for 2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(N(c4ccccc4)c4cccc5sc6ccccc6c45)cc4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of 2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine?
The InChIKey is ZROZQCLIOZBTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2OS/c1-4-15-37(16-5-1)39-27-31-42(32-28-39)55(43-33-29-40(30-34-43)38-17-6-2-7-18-38)49-36-44(35-47-45-21-10-12-24-50(45)57-54(47)49)56(41-19-8-3-9-20-41)48-23-14-26-52-53(48)46-22-11-13-25-51(46)58-52/h1-36H.
What are the key properties of 2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine?
2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine has a molecular weight of 760.96 g/mol, XLogP of 16.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine is sourced from PubChem (CID 170044035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).