2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile

C38H14F4N4 — CID 88881733

IUPAC2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3cc(F)cc(F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cc(F)cc(F)c2)cc1C3=C(C#N)C#N
InChIInChI=1S/C38H14F4N4/c39-25-5-21(6-26(40)11-25)19-1-3-29-31-13-36-32(14-35(31)37(33(29)9-19)23(15-43)16-44)30-4-2-20(22-7-27(41)12-28(42)8-22)10-34(30)38(36)24(17-45)18-46/h1-14H
InChIKeyUJJJWDJEKIZAQU-UHFFFAOYSA-N
MW602.55 g/mol
LogP9.24
Rot. Bonds2

About 2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile

2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile (PubChem CID 88881733) has the molecular formula C38H14F4N4 and a molecular weight of 602.55 g/mol. Its IUPAC name is 2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
PubChem CID88881733
Molecular FormulaC38H14F4N4
Molecular Weight602.55 g/mol
Exact Mass602.12
IUPAC Name2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3cc(F)cc(F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cc(F)cc(F)c2)cc1C3=C(C#N)C#N
InChIInChI=1S/C38H14F4N4/c39-25-5-21(6-26(40)11-25)19-1-3-29-31-13-36-32(14-35(31)37(33(29)9-19)23(15-43)16-44)30-4-2-20(22-7-27(41)12-28(42)8-22)10-34(30)38(36)24(17-45)18-46/h1-14H
InChIKeyUJJJWDJEKIZAQU-UHFFFAOYSA-N
XLogP9.24
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.55
LogP ≤ 59.24
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(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The IUPAC name of 2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile (CID 88881733) is 2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(-c3cc(F)cc(F)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2cc(F)cc(F)c2)cc1C3=C(C#N)C#N.
What is the InChIKey of 2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
The InChIKey is UJJJWDJEKIZAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H14F4N4/c39-25-5-21(6-26(40)11-25)19-1-3-29-31-13-36-32(14-35(31)37(33(29)9-19)23(15-43)16-44)30-4-2-20(22-7-27(41)12-28(42)8-22)10-34(30)38(36)24(17-45)18-46/h1-14H.
What are the key properties of 2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile?
2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile has a molecular weight of 602.55 g/mol, XLogP of 9.24, 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(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile is sourced from PubChem (CID 88881733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).