[(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium

C39H32N7+ — CID 172937320

IUPAC[(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium
SMILESCN1CC=CC=C1c1cccc(C2=CC(c3cccc(-c4ccccn4)n3)=C/C(=N/Nc3ccccc3-c3ccccc3)C2=[NH2+])n1
InChIInChI=1S/C39H31N7/c1-46-24-10-8-22-38(46)36-21-12-19-32(43-36)30-25-28(31-18-11-20-35(42-31)34-17-7-9-23-41-34)26-37(39(30)40)45-44-33-16-6-5-15-29(33)27-13-3-2-4-14-27/h2-23,25-26,40,44H,24H2,1H3/p+1/b40-39?,45-37-
InChIKeyXWTVUFRBHHAJNT-OAJZSGBFSA-O
MW598.73 g/mol
LogP6.20
Rot. Bonds7

About [(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium

[(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium (PubChem CID 172937320) has the molecular formula C39H32N7+ and a molecular weight of 598.73 g/mol. Its IUPAC name is [(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium.

Molecular Properties

Compound Name[(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium
PubChem CID172937320
Molecular FormulaC39H32N7+
Molecular Weight598.73 g/mol
Exact Mass598.27
IUPAC Name[(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium
SMILESCN1CC=CC=C1c1cccc(C2=CC(c3cccc(-c4ccccn4)n3)=C/C(=N/Nc3ccccc3-c3ccccc3)C2=[NH2+])n1
InChIInChI=1S/C39H31N7/c1-46-24-10-8-22-38(46)36-21-12-19-32(43-36)30-25-28(31-18-11-20-35(42-31)34-17-7-9-23-41-34)26-37(39(30)40)45-44-33-16-6-5-15-29(33)27-13-3-2-4-14-27/h2-23,25-26,40,44H,24H2,1H3/p+1/b40-39?,45-37-
InChIKeyXWTVUFRBHHAJNT-OAJZSGBFSA-O
XLogP6.20
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium?
The IUPAC name of [(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium (CID 172937320) is [(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium.
What is the SMILES notation for [(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium?
The canonical SMILES for [(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium is CN1CC=CC=C1c1cccc(C2=CC(c3cccc(-c4ccccn4)n3)=C/C(=N/Nc3ccccc3-c3ccccc3)C2=[NH2+])n1.
What is the InChIKey of [(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium?
The InChIKey is XWTVUFRBHHAJNT-OAJZSGBFSA-O. The full InChI is InChI=1S/C39H31N7/c1-46-24-10-8-22-38(46)36-21-12-19-32(43-36)30-25-28(31-18-11-20-35(42-31)34-17-7-9-23-41-34)26-37(39(30)40)45-44-33-16-6-5-15-29(33)27-13-3-2-4-14-27/h2-23,25-26,40,44H,24H2,1H3/p+1/b40-39?,45-37-.
What are the key properties of [(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium?
[(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium has a molecular weight of 598.73 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z)-2-[6-(1-methyl-2H-pyridin-6-yl)-2-pyridinyl]-6-[(2-phenylphenyl)hydrazinylidene]-4-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]azanium is sourced from PubChem (CID 172937320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).