2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid

C40H31N5O2 — CID 145055232

IUPAC2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(N(c3ccccc3)c3ccccc3)ccn2)nc(C2C=C(N(c3ccccc3)c3ccccc3)C=CN2)c1
InChIInChI=1S/C40H31N5O2/c46-40(47)29-25-38(36-27-34(21-23-41-36)44(30-13-5-1-6-14-30)31-15-7-2-8-16-31)43-39(26-29)37-28-35(22-24-42-37)45(32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-28,36,41H,(H,46,47)
InChIKeyASSXNMOUGHUNNM-UHFFFAOYSA-N
MW613.72 g/mol
LogP9.19
Rot. Bonds9

About 2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid

2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055232) has the molecular formula C40H31N5O2 and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145055232
Molecular FormulaC40H31N5O2
Molecular Weight613.72 g/mol
Exact Mass613.25
IUPAC Name2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(N(c3ccccc3)c3ccccc3)ccn2)nc(C2C=C(N(c3ccccc3)c3ccccc3)C=CN2)c1
InChIInChI=1S/C40H31N5O2/c46-40(47)29-25-38(36-27-34(21-23-41-36)44(30-13-5-1-6-14-30)31-15-7-2-8-16-31)43-39(26-29)37-28-35(22-24-42-37)45(32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-28,36,41H,(H,46,47)
InChIKeyASSXNMOUGHUNNM-UHFFFAOYSA-N
XLogP9.19
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055232) is 2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1cc(-c2cc(N(c3ccccc3)c3ccccc3)ccn2)nc(C2C=C(N(c3ccccc3)c3ccccc3)C=CN2)c1.
What is the InChIKey of 2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is ASSXNMOUGHUNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N5O2/c46-40(47)29-25-38(36-27-34(21-23-41-36)44(30-13-5-1-6-14-30)31-15-7-2-8-16-31)43-39(26-29)37-28-35(22-24-42-37)45(32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-28,36,41H,(H,46,47).
What are the key properties of 2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid?
2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 613.72 g/mol, XLogP of 9.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-phenylanilino)-1,2-dihydropyridin-2-yl]-6-[4-(N-phenylanilino)-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).