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

C46H32N4OS2 — CID 122659658

IUPACN-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine
SMILESc1csc(-c2ccc(N(c3ccncc3)c3ccc(-c4ccc(-c5ccc(N(c6ccncc6)c6ccc(-c7cccs7)cc6)cc5)o4)cc3)cc2)c1
InChIInChI=1S/C46H32N4OS2/c1-3-45(52-31-1)35-9-17-39(18-10-35)49(41-23-27-47-28-24-41)37-13-5-33(6-14-37)43-21-22-44(51-43)34-7-15-38(16-8-34)50(42-25-29-48-30-26-42)40-19-11-36(12-20-40)46-4-2-32-53-46/h1-32H
InChIKeyILRLTKHPDJTUHB-UHFFFAOYSA-N
MW720.92 g/mol
LogP13.80
Rot. Bonds10

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

N-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine (PubChem CID 122659658) has the molecular formula C46H32N4OS2 and a molecular weight of 720.92 g/mol. Its IUPAC name is N-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine
PubChem CID122659658
Molecular FormulaC46H32N4OS2
Molecular Weight720.92 g/mol
Exact Mass720.20
IUPAC NameN-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine
SMILESc1csc(-c2ccc(N(c3ccncc3)c3ccc(-c4ccc(-c5ccc(N(c6ccncc6)c6ccc(-c7cccs7)cc6)cc5)o4)cc3)cc2)c1
InChIInChI=1S/C46H32N4OS2/c1-3-45(52-31-1)35-9-17-39(18-10-35)49(41-23-27-47-28-24-41)37-13-5-33(6-14-37)43-21-22-44(51-43)34-7-15-38(16-8-34)50(42-25-29-48-30-26-42)40-19-11-36(12-20-40)46-4-2-32-53-46/h1-32H
InChIKeyILRLTKHPDJTUHB-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-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine?
The IUPAC name of N-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine (CID 122659658) is N-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine.
What is the SMILES notation for N-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine?
The canonical SMILES for N-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine is c1csc(-c2ccc(N(c3ccncc3)c3ccc(-c4ccc(-c5ccc(N(c6ccncc6)c6ccc(-c7cccs7)cc6)cc5)o4)cc3)cc2)c1.
What is the InChIKey of N-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine?
The InChIKey is ILRLTKHPDJTUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4OS2/c1-3-45(52-31-1)35-9-17-39(18-10-35)49(41-23-27-47-28-24-41)37-13-5-33(6-14-37)43-21-22-44(51-43)34-7-15-38(16-8-34)50(42-25-29-48-30-26-42)40-19-11-36(12-20-40)46-4-2-32-53-46/h1-32H.
What are the key properties of N-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine?
N-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-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-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine is sourced from PubChem (CID 122659658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).