2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol

C58H37NOS2 — CID 170675417

IUPAC2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol
SMILESSc1c(-c2ccccc2)cccc1N(c1ccc(-c2ccccc2)cc1)c1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc2c1oc1c3ccccc3ccc21
InChIInChI=1S/C58H37NOS2/c61-57-46(40-15-5-2-6-16-40)20-12-23-52(57)59(44-32-29-38(30-33-44)37-13-3-1-4-14-37)53-36-43(35-51-49-34-31-41-17-7-8-18-45(41)55(49)60-56(51)53)39-25-27-42(28-26-39)47-21-11-22-50-48-19-9-10-24-54(48)62-58(47)50/h1-36,61H
InChIKeyGRYZTCOGBBQTBP-UHFFFAOYSA-N
MW828.07 g/mol
LogP17.53
Rot. Bonds7

About 2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol

2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol (PubChem CID 170675417) has the molecular formula C58H37NOS2 and a molecular weight of 828.07 g/mol. Its IUPAC name is 2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol.

Molecular Properties

Compound Name2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol
PubChem CID170675417
Molecular FormulaC58H37NOS2
Molecular Weight828.07 g/mol
Exact Mass827.23
IUPAC Name2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol
SMILESSc1c(-c2ccccc2)cccc1N(c1ccc(-c2ccccc2)cc1)c1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc2c1oc1c3ccccc3ccc21
InChIInChI=1S/C58H37NOS2/c61-57-46(40-15-5-2-6-16-40)20-12-23-52(57)59(44-32-29-38(30-33-44)37-13-3-1-4-14-37)53-36-43(35-51-49-34-31-41-17-7-8-18-45(41)55(49)60-56(51)53)39-25-27-42(28-26-39)47-21-11-22-50-48-19-9-10-24-54(48)62-58(47)50/h1-36,61H
InChIKeyGRYZTCOGBBQTBP-UHFFFAOYSA-N
XLogP17.53
TPSA16.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.07
LogP ≤ 517.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-dibenzothiophen-4-yl-5-naphthalen-1-yl-N,8-bis(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167252451
N-dibenzothiophen-4-yl-10-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 170243061
N-dibenzothiophen-4-yl-10-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 170239541
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737260
N-(7-dibenzothiophen-4-ylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167396362
N-(4-dibenzothiophen-4-ylphenyl)-N-naphthalen-1-ylnaphtho[1,2-b][1]benzofuran-7-amine
CID 171738749
N-dibenzothiophen-4-yl-9-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 170675281
N-(4-dibenzothiophen-4-ylphenyl)-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylaniline
CID 166939738
N-dibenzothiophen-4-yl-8-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 170675043
N-(4-dibenzothiophen-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167329482
N-dibenzothiophen-4-yl-9-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 170675705
N-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 118616293

Frequently Asked Questions

What is the IUPAC name of 2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol?
The IUPAC name of 2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol (CID 170675417) is 2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol.
What is the SMILES notation for 2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol?
The canonical SMILES for 2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol is Sc1c(-c2ccccc2)cccc1N(c1ccc(-c2ccccc2)cc1)c1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc2c1oc1c3ccccc3ccc21.
What is the InChIKey of 2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol?
The InChIKey is GRYZTCOGBBQTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NOS2/c61-57-46(40-15-5-2-6-16-40)20-12-23-52(57)59(44-32-29-38(30-33-44)37-13-3-1-4-14-37)53-36-43(35-51-49-34-31-41-17-7-8-18-45(41)55(49)60-56(51)53)39-25-27-42(28-26-39)47-21-11-22-50-48-19-9-10-24-54(48)62-58(47)50/h1-36,61H.
What are the key properties of 2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol?
2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol has a molecular weight of 828.07 g/mol, XLogP of 17.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[8-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-4-phenylanilino)-6-phenylbenzenethiol is sourced from PubChem (CID 170675417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).