2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile

C40H16F6N4 — CID 88881721

IUPAC2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cccc(C(F)(F)F)c2)cc1C3=C(C#N)C#N
InChIInChI=1S/C40H16F6N4/c41-39(42,43)27-5-1-3-21(11-27)23-7-9-29-31-15-36-32(16-35(31)37(33(29)13-23)25(17-47)18-48)30-10-8-24(14-34(30)38(36)26(19-49)20-50)22-4-2-6-28(12-22)40(44,45)46/h1-16H
InChIKeyCYARXPZPICJOKV-UHFFFAOYSA-N
MW666.58 g/mol
LogP10.72
Rot. Bonds2

About 2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile

2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile (PubChem CID 88881721) has the molecular formula C40H16F6N4 and a molecular weight of 666.58 g/mol. Its IUPAC name is 2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
PubChem CID88881721
Molecular FormulaC40H16F6N4
Molecular Weight666.58 g/mol
Exact Mass666.13
IUPAC Name2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cccc(C(F)(F)F)c2)cc1C3=C(C#N)C#N
InChIInChI=1S/C40H16F6N4/c41-39(42,43)27-5-1-3-21(11-27)23-7-9-29-31-15-36-32(16-35(31)37(33(29)13-23)25(17-47)18-48)30-10-8-24(14-34(30)38(36)26(19-49)20-50)22-4-2-6-28(12-22)40(44,45)46/h1-16H
InChIKeyCYARXPZPICJOKV-UHFFFAOYSA-N
XLogP10.72
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.58
LogP ≤ 510.72
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[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The IUPAC name of 2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile (CID 88881721) is 2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(-c3cccc(C(F)(F)F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cccc(C(F)(F)F)c2)cc1C3=C(C#N)C#N.
What is the InChIKey of 2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The InChIKey is CYARXPZPICJOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H16F6N4/c41-39(42,43)27-5-1-3-21(11-27)23-7-9-29-31-15-36-32(16-35(31)37(33(29)13-23)25(17-47)18-48)30-10-8-24(14-34(30)38(36)26(19-49)20-50)22-4-2-6-28(12-22)40(44,45)46/h1-16H.
What are the key properties of 2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile has a molecular weight of 666.58 g/mol, XLogP of 10.72, 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[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile is sourced from PubChem (CID 88881721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).