N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine

C44H26FNOS — CID 118616852

IUPACN-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
SMILESFc1ccc(N(c2ccc(-c3cc4c5ccccc5oc4c4ccccc34)cc2)c2cc3c4ccccc4sc3c3ccccc23)cc1
InChIInChI=1S/C44H26FNOS/c45-28-19-23-30(24-20-28)46(40-26-39-34-12-6-8-16-42(34)48-44(39)36-14-4-2-10-32(36)40)29-21-17-27(18-22-29)37-25-38-33-11-5-7-15-41(33)47-43(38)35-13-3-1-9-31(35)37/h1-26H
InChIKeySHBQPFZDARZVLC-UHFFFAOYSA-N
MW635.76 g/mol
LogP13.54
Rot. Bonds4

About N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine

N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine (PubChem CID 118616852) has the molecular formula C44H26FNOS and a molecular weight of 635.76 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
PubChem CID118616852
Molecular FormulaC44H26FNOS
Molecular Weight635.76 g/mol
Exact Mass635.17
IUPAC NameN-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine
SMILESFc1ccc(N(c2ccc(-c3cc4c5ccccc5oc4c4ccccc34)cc2)c2cc3c4ccccc4sc3c3ccccc23)cc1
InChIInChI=1S/C44H26FNOS/c45-28-19-23-30(24-20-28)46(40-26-39-34-12-6-8-16-42(34)48-44(39)36-14-4-2-10-32(36)40)29-21-17-27(18-22-29)37-25-38-33-11-5-7-15-41(33)47-43(38)35-13-3-1-9-31(35)37/h1-26H
InChIKeySHBQPFZDARZVLC-UHFFFAOYSA-N
XLogP13.54
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine?
The IUPAC name of N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine (CID 118616852) is N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine.
What is the SMILES notation for N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine?
The canonical SMILES for N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine is Fc1ccc(N(c2ccc(-c3cc4c5ccccc5oc4c4ccccc34)cc2)c2cc3c4ccccc4sc3c3ccccc23)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine?
The InChIKey is SHBQPFZDARZVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26FNOS/c45-28-19-23-30(24-20-28)46(40-26-39-34-12-6-8-16-42(34)48-44(39)36-14-4-2-10-32(36)40)29-21-17-27(18-22-29)37-25-38-33-11-5-7-15-41(33)47-43(38)35-13-3-1-9-31(35)37/h1-26H.
What are the key properties of N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine?
N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine has a molecular weight of 635.76 g/mol, XLogP of 13.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)naphtho[1,2-b][1]benzothiol-5-amine is sourced from PubChem (CID 118616852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).