2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile

C38H18F2N4 — CID 89191341

IUPAC2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2=CC3c4ccc(-c5ccc(F)cc5)cc4C(=C(C#N)C#N)C3C=C2c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C38H18F2N4/c39-27-7-1-21(2-8-27)23-5-11-29-31-15-36-32(16-35(31)37(33(29)13-23)25(17-41)18-42)30-12-6-24(22-3-9-28(40)10-4-22)14-34(30)38(36)26(19-43)20-44/h1-16,31,35H
InChIKeyNPANKEIXAHVCMN-UHFFFAOYSA-N
MW568.59 g/mol
LogP8.65
Rot. Bonds2

About 2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile

2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile (PubChem CID 89191341) has the molecular formula C38H18F2N4 and a molecular weight of 568.59 g/mol. Its IUPAC name is 2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
PubChem CID89191341
Molecular FormulaC38H18F2N4
Molecular Weight568.59 g/mol
Exact Mass568.15
IUPAC Name2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2=CC3c4ccc(-c5ccc(F)cc5)cc4C(=C(C#N)C#N)C3C=C2c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C38H18F2N4/c39-27-7-1-21(2-8-27)23-5-11-29-31-15-36-32(16-35(31)37(33(29)13-23)25(17-41)18-42)30-12-6-24(22-3-9-28(40)10-4-22)14-34(30)38(36)26(19-43)20-44/h1-16,31,35H
InChIKeyNPANKEIXAHVCMN-UHFFFAOYSA-N
XLogP8.65
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The IUPAC name of 2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile (CID 89191341) is 2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile is N#CC(C#N)=C1C2=CC3c4ccc(-c5ccc(F)cc5)cc4C(=C(C#N)C#N)C3C=C2c2ccc(-c3ccc(F)cc3)cc21.
What is the InChIKey of 2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The InChIKey is NPANKEIXAHVCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H18F2N4/c39-27-7-1-21(2-8-27)23-5-11-29-31-15-36-32(16-35(31)37(33(29)13-23)25(17-41)18-42)30-12-6-24(22-3-9-28(40)10-4-22)14-34(30)38(36)26(19-43)20-44/h1-16,31,35H.
What are the key properties of 2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile has a molecular weight of 568.59 g/mol, XLogP of 8.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(dicyanomethylidene)-2,8-bis(4-fluorophenyl)-5a,10b-dihydroindeno[1,2-b]fluoren-6-ylidene]propanedinitrile is sourced from PubChem (CID 89191341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).