5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile

C37H24N4 — CID 144925213

IUPAC5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile
SMILES[H]/N=C/C(C#N)=C\C(=C)c1ccc2c(c1)-c1cc(-c3cncc(C#N)c3)ccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H24N4/c1-25(16-26(20-38)21-39)28-12-14-35-33(18-28)34-19-29(30-17-27(22-40)23-41-24-30)13-15-36(34)37(35,31-8-4-2-5-9-31)32-10-6-3-7-11-32/h2-20,23-24,38H,1H2/b26-16+,38-20+
InChIKeyCGPNGCIJNOTTJZ-NUUJZLACSA-N
MW524.63 g/mol
LogP8.10
Rot. Bonds6

About 5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile

5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile (PubChem CID 144925213) has the molecular formula C37H24N4 and a molecular weight of 524.63 g/mol. Its IUPAC name is 5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile
PubChem CID144925213
Molecular FormulaC37H24N4
Molecular Weight524.63 g/mol
Exact Mass524.20
IUPAC Name5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile
SMILES[H]/N=C/C(C#N)=C\C(=C)c1ccc2c(c1)-c1cc(-c3cncc(C#N)c3)ccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H24N4/c1-25(16-26(20-38)21-39)28-12-14-35-33(18-28)34-19-29(30-17-27(22-40)23-41-24-30)13-15-36(34)37(35,31-8-4-2-5-9-31)32-10-6-3-7-11-32/h2-20,23-24,38H,1H2/b26-16+,38-20+
InChIKeyCGPNGCIJNOTTJZ-NUUJZLACSA-N
XLogP8.10
TPSA84.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile
CID 144924647
(2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile
CID 144924907
5-[3-(6,9,9-triphenylfluoren-3-yl)phenyl]pyridine-3-carbonitrile
CID 118397562
5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
CID 118397708
(2E)-4-[4-[6-[4-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]phenyl]naphthalen-2-yl]phenyl]-2-methanimidoylpenta-2,4-dienenitrile
CID 144924715
4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile
CID 146539200
5-[6-(7,7-diphenylbenzo[c]fluoren-5-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397667
5-[6-(7,7,9-triphenylbenzo[c]fluoren-5-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118398141
9,9-diphenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
CID 162776109
4-[4-(4-cyanophenyl)-6-[3-(9-phenyl-9-pyridin-4-ylfluoren-3-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 142384908
5-(3-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)pyridine-3-carbonitrile
CID 118397292
5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile
CID 118397676

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile (CID 144925213) is 5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile is [H]/N=C/C(C#N)=C\C(=C)c1ccc2c(c1)-c1cc(-c3cncc(C#N)c3)ccc1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile?
The InChIKey is CGPNGCIJNOTTJZ-NUUJZLACSA-N. The full InChI is InChI=1S/C37H24N4/c1-25(16-26(20-38)21-39)28-12-14-35-33(18-28)34-19-29(30-17-27(22-40)23-41-24-30)13-15-36(34)37(35,31-8-4-2-5-9-31)32-10-6-3-7-11-32/h2-20,23-24,38H,1H2/b26-16+,38-20+.
What are the key properties of 5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile?
5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile has a molecular weight of 524.63 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 144925213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).