N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine

C46H32N4OS2 — CID 122659583

IUPACN-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine
SMILESc1cncc(N(c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6cccs6)cc5)c5cccnc5)cc4)o3)cc2)c2ccc(-c3cccs3)cc2)c1
InChIInChI=1S/C46H32N4OS2/c1-5-41(31-47-27-1)49(39-21-13-35(14-22-39)45-7-3-29-52-45)37-17-9-33(10-18-37)43-25-26-44(51-43)34-11-19-38(20-12-34)50(42-6-2-28-48-32-42)40-23-15-36(16-24-40)46-8-4-30-53-46/h1-32H
InChIKeyTYJMEABKXWJIKB-UHFFFAOYSA-N
MW720.92 g/mol
LogP13.80
Rot. Bonds10

About N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine

N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine (PubChem CID 122659583) has the molecular formula C46H32N4OS2 and a molecular weight of 720.92 g/mol. Its IUPAC name is N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine
PubChem CID122659583
Molecular FormulaC46H32N4OS2
Molecular Weight720.92 g/mol
Exact Mass720.20
IUPAC NameN-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine
SMILESc1cncc(N(c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6cccs6)cc5)c5cccnc5)cc4)o3)cc2)c2ccc(-c3cccs3)cc2)c1
InChIInChI=1S/C46H32N4OS2/c1-5-41(31-47-27-1)49(39-21-13-35(14-22-39)45-7-3-29-52-45)37-17-9-33(10-18-37)43-25-26-44(51-43)34-11-19-38(20-12-34)50(42-6-2-28-48-32-42)40-23-15-36(16-24-40)46-8-4-30-53-46/h1-32H
InChIKeyTYJMEABKXWJIKB-UHFFFAOYSA-N
XLogP13.80
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine?
The IUPAC name of N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine (CID 122659583) is N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine.
What is the SMILES notation for N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine?
The canonical SMILES for N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine is c1cncc(N(c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6cccs6)cc5)c5cccnc5)cc4)o3)cc2)c2ccc(-c3cccs3)cc2)c1.
What is the InChIKey of N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine?
The InChIKey is TYJMEABKXWJIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4OS2/c1-5-41(31-47-27-1)49(39-21-13-35(14-22-39)45-7-3-29-52-45)37-17-9-33(10-18-37)43-25-26-44(51-43)34-11-19-38(20-12-34)50(42-6-2-28-48-32-42)40-23-15-36(16-24-40)46-8-4-30-53-46/h1-32H.
What are the key properties of N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine?
N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine has a molecular weight of 720.92 g/mol, XLogP of 13.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine is sourced from PubChem (CID 122659583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).