2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile

C39H21N5 — CID 155655323

IUPAC2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C/c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C=C(C#N)C#N)ccc1N2c1ccccc1
InChIInChI=1S/C39H21N5/c1-43-29(25-42)20-27-16-18-38-36(22-27)39(33-13-7-5-11-31(33)32-12-6-8-14-34(32)39)35-21-26(19-28(23-40)24-41)15-17-37(35)44(38)30-9-3-2-4-10-30/h2-22H/b29-20+
InChIKeyGDHIYLXNSHSTJZ-ZTKZIYFRSA-N
MW559.63 g/mol
LogP9.05
Rot. Bonds3

About 2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile

2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile (PubChem CID 155655323) has the molecular formula C39H21N5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile
PubChem CID155655323
Molecular FormulaC39H21N5
Molecular Weight559.63 g/mol
Exact Mass559.18
IUPAC Name2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C/c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C=C(C#N)C#N)ccc1N2c1ccccc1
InChIInChI=1S/C39H21N5/c1-43-29(25-42)20-27-16-18-38-36(22-27)39(33-13-7-5-11-31(33)32-12-6-8-14-34(32)39)35-21-26(19-28(23-40)24-41)15-17-37(35)44(38)30-9-3-2-4-10-30/h2-22H/b29-20+
InChIKeyGDHIYLXNSHSTJZ-ZTKZIYFRSA-N
XLogP9.05
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione
CID 155430396
2-[2,7-bis(2-methoxyethoxy)-10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene]-2-isocyanoacetonitrile
CID 140827109
2-[[7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]methylidene]propanedinitrile
CID 102209369
4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione
CID 155430393
10-phenyl-2',7'-bis(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 102164734
(Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
CID 153289523
2-(2,2-diphenylethenyl)-9,9'-spirobi[fluorene]
CID 102477561
10-phenyl-2-(10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 142356343
10-phenyl-2-(9-phenylthioxanthen-9-yl)spiro[acridine-9,9'-fluorene]
CID 140899042
10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]
CID 158640756
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061
4-(10-phenylspiro[acridine-9,9'-fluorene]-1'-yl)benzonitrile
CID 140910428

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile (CID 155655323) is 2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C/c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C=C(C#N)C#N)ccc1N2c1ccccc1.
What is the InChIKey of 2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile?
The InChIKey is GDHIYLXNSHSTJZ-ZTKZIYFRSA-N. The full InChI is InChI=1S/C39H21N5/c1-43-29(25-42)20-27-16-18-38-36(22-27)39(33-13-7-5-11-31(33)32-12-6-8-14-34(32)39)35-21-26(19-28(23-40)24-41)15-17-37(35)44(38)30-9-3-2-4-10-30/h2-22H/b29-20+.
What are the key properties of 2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile?
2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile has a molecular weight of 559.63 g/mol, XLogP of 9.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(E)-2-cyano-2-isocyanoethenyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 155655323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).