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

C48H34N6O — CID 122659581

IUPACN-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine
SMILESc1ccc(N(c2ccc(-c3ccc(-c4ccc(N(c5cccc(-c6ccncc6)c5)c5ccccn5)cc4)o3)cc2)c2cccc(-c3ccncc3)c2)nc1
InChIInChI=1S/C48H34N6O/c1-3-27-51-47(11-1)53(43-9-5-7-39(33-43)35-23-29-49-30-24-35)41-17-13-37(14-18-41)45-21-22-46(55-45)38-15-19-42(20-16-38)54(48-12-2-4-28-52-48)44-10-6-8-40(34-44)36-25-31-50-32-26-36/h1-34H
InChIKeyVLXFBVNUOXLQQA-UHFFFAOYSA-N
MW710.84 g/mol
LogP12.47
Rot. Bonds10

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

N-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine (PubChem CID 122659581) has the molecular formula C48H34N6O and a molecular weight of 710.84 g/mol. Its IUPAC name is N-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine.

Molecular Properties

Compound NameN-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine
PubChem CID122659581
Molecular FormulaC48H34N6O
Molecular Weight710.84 g/mol
Exact Mass710.28
IUPAC NameN-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine
SMILESc1ccc(N(c2ccc(-c3ccc(-c4ccc(N(c5cccc(-c6ccncc6)c5)c5ccccn5)cc4)o3)cc2)c2cccc(-c3ccncc3)c2)nc1
InChIInChI=1S/C48H34N6O/c1-3-27-51-47(11-1)53(43-9-5-7-39(33-43)35-23-29-49-30-24-35)41-17-13-37(14-18-41)45-21-22-46(55-45)38-15-19-42(20-16-38)54(48-12-2-4-28-52-48)44-10-6-8-40(34-44)36-25-31-50-32-26-36/h1-34H
InChIKeyVLXFBVNUOXLQQA-UHFFFAOYSA-N
XLogP12.47
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine?
The IUPAC name of N-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine (CID 122659581) is N-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine.
What is the SMILES notation for N-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine?
The canonical SMILES for N-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine is c1ccc(N(c2ccc(-c3ccc(-c4ccc(N(c5cccc(-c6ccncc6)c5)c5ccccn5)cc4)o3)cc2)c2cccc(-c3ccncc3)c2)nc1.
What is the InChIKey of N-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine?
The InChIKey is VLXFBVNUOXLQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N6O/c1-3-27-51-47(11-1)53(43-9-5-7-39(33-43)35-23-29-49-30-24-35)41-17-13-37(14-18-41)45-21-22-46(55-45)38-15-19-42(20-16-38)54(48-12-2-4-28-52-48)44-10-6-8-40(34-44)36-25-31-50-32-26-36/h1-34H.
What are the key properties of N-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine?
N-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine has a molecular weight of 710.84 g/mol, XLogP of 12.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyridin-4-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-3-pyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 122659581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).