4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline

C42H36N6 — CID 132917483

IUPAC4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline
SMILESc1ccc(CNc2ccc(-c3cc(-c4ccc(NCc5ccccn5)cc4)cc(-c4ccc(NCc5ccccn5)cc4)c3)cc2)nc1
InChIInChI=1S/C42H36N6/c1-4-22-43-40(7-1)28-46-37-16-10-31(11-17-37)34-25-35(32-12-18-38(19-13-32)47-29-41-8-2-5-23-44-41)27-36(26-34)33-14-20-39(21-15-33)48-30-42-9-3-6-24-45-42/h1-27,46-48H,28-30H2
InChIKeyYESOPOIGXGOSEN-UHFFFAOYSA-N
MW624.79 g/mol
LogP9.71
Rot. Bonds12

About 4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline

4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline (PubChem CID 132917483) has the molecular formula C42H36N6 and a molecular weight of 624.79 g/mol. Its IUPAC name is 4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline
PubChem CID132917483
Molecular FormulaC42H36N6
Molecular Weight624.79 g/mol
Exact Mass624.30
IUPAC Name4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline
SMILESc1ccc(CNc2ccc(-c3cc(-c4ccc(NCc5ccccn5)cc4)cc(-c4ccc(NCc5ccccn5)cc4)c3)cc2)nc1
InChIInChI=1S/C42H36N6/c1-4-22-43-40(7-1)28-46-37-16-10-31(11-17-37)34-25-35(32-12-18-38(19-13-32)47-29-41-8-2-5-23-44-41)27-36(26-34)33-14-20-39(21-15-33)48-30-42-9-3-6-24-45-42/h1-27,46-48H,28-30H2
InChIKeyYESOPOIGXGOSEN-UHFFFAOYSA-N
XLogP9.71
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 72201045
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CID 503778
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
6,10-Diaza-1,5(1,4)-diquinolin-1-iuma-3(1,3),8(1,4)-dibenzenacyclodecaphane-11,51-diium
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CID 503781
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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline?
The IUPAC name of 4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline (CID 132917483) is 4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline.
What is the SMILES notation for 4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline?
The canonical SMILES for 4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline is c1ccc(CNc2ccc(-c3cc(-c4ccc(NCc5ccccn5)cc4)cc(-c4ccc(NCc5ccccn5)cc4)c3)cc2)nc1.
What is the InChIKey of 4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline?
The InChIKey is YESOPOIGXGOSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N6/c1-4-22-43-40(7-1)28-46-37-16-10-31(11-17-37)34-25-35(32-12-18-38(19-13-32)47-29-41-8-2-5-23-44-41)27-36(26-34)33-14-20-39(21-15-33)48-30-42-9-3-6-24-45-42/h1-27,46-48H,28-30H2.
What are the key properties of 4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline?
4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline has a molecular weight of 624.79 g/mol, XLogP of 9.71, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[4-(pyridin-2-ylmethylamino)phenyl]phenyl]-N-(pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 132917483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).