N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline

C39H29N7 — CID 137305060

IUPACN-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline
SMILES[H]/N=C1/C(c2cccc(-c3ccccn3)n2)=CC=C(c2cccc(-c3cccc(C)n3)n2)/C1=N/Nc1ccccc1-c1ccccc1
InChIInChI=1S/C39H29N7/c1-26-12-9-20-36(42-26)37-22-11-19-32(44-37)30-24-23-29(31-18-10-21-35(43-31)34-17-7-8-25-41-34)38(40)39(30)46-45-33-16-6-5-15-28(33)27-13-3-2-4-14-27/h2-25,40,45H,1H3/b40-38-,46-39-
InChIKeyRCUURBWDVQTCMA-JBNHAEFYSA-N
MW595.71 g/mol
LogP8.54
Rot. Bonds7

About N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline

N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline (PubChem CID 137305060) has the molecular formula C39H29N7 and a molecular weight of 595.71 g/mol. Its IUPAC name is N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline.

Molecular Properties

Compound NameN-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline
PubChem CID137305060
Molecular FormulaC39H29N7
Molecular Weight595.71 g/mol
Exact Mass595.25
IUPAC NameN-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline
SMILES[H]/N=C1/C(c2cccc(-c3ccccn3)n2)=CC=C(c2cccc(-c3cccc(C)n3)n2)/C1=N/Nc1ccccc1-c1ccccc1
InChIInChI=1S/C39H29N7/c1-26-12-9-20-36(42-26)37-22-11-19-32(44-37)30-24-23-29(31-18-10-21-35(43-31)34-17-7-8-25-41-34)38(40)39(30)46-45-33-16-6-5-15-28(33)27-13-3-2-4-14-27/h2-25,40,45H,1H3/b40-38-,46-39-
InChIKeyRCUURBWDVQTCMA-JBNHAEFYSA-N
XLogP8.54
TPSA99.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline with MolForge

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Related Compounds

[(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
2-[2-(2-phenylphenyl)-6-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine
CID 141341209
2-methyl-6-(6-phenyl-2-pyridinyl)pyridine
CID 14698682
ethane;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine
CID 143616936
2-phenyl-6-pyridin-2-ylpyridine;platinum(2+)
CID 161405876
iridium(3+);2-phenyl-6-pyridin-2-ylpyridine
CID 159332179
2-phenyl-N-[(3-pyridin-2-ylphenyl)methyl]aniline
CID 140871795
4-phenyl-2-[6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-6-pyridin-2-ylpyridine
CID 15788654
2-phenyl-N-(3-pyridin-2-ylphenyl)aniline
CID 140908587
3,6-dimethyl-1-phenyl-8-(6-pyridin-2-yl-2-pyridinyl)-9H-carbazole
CID 140902282
N-[[2-imino-6-methyl-4,6-bis(4-phenylphenyl)cyclohex-3-en-1-ylidene]amino]-4-(6-pyridin-2-yl-2-pyridinyl)aniline
CID 163675386
2,6-dipyridin-2-ylpyridine;trichlorovanadium
CID 20784145

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline?
The IUPAC name of N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline (CID 137305060) is N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline.
What is the SMILES notation for N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline?
The canonical SMILES for N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline is [H]/N=C1/C(c2cccc(-c3ccccn3)n2)=CC=C(c2cccc(-c3cccc(C)n3)n2)/C1=N/Nc1ccccc1-c1ccccc1.
What is the InChIKey of N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline?
The InChIKey is RCUURBWDVQTCMA-JBNHAEFYSA-N. The full InChI is InChI=1S/C39H29N7/c1-26-12-9-20-36(42-26)37-22-11-19-32(44-37)30-24-23-29(31-18-10-21-35(43-31)34-17-7-8-25-41-34)38(40)39(30)46-45-33-16-6-5-15-28(33)27-13-3-2-4-14-27/h2-25,40,45H,1H3/b40-38-,46-39-.
What are the key properties of N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline?
N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline has a molecular weight of 595.71 g/mol, XLogP of 8.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[6-imino-2-[6-(6-methyl-2-pyridinyl)-2-pyridinyl]-5-(6-pyridin-2-yl-2-pyridinyl)cyclohexa-2,4-dien-1-ylidene]amino]-2-phenylaniline is sourced from PubChem (CID 137305060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).