10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile

C30H6F6N6 — CID 90206157

IUPAC10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1c2cc(C(F)(F)F)c(C#N)cc2-c2cc3c(cc21)C(=C(C#N)C#N)c1c-3ccc(C(F)(F)F)c1C#N
InChIInChI=1S/C30H6F6N6/c31-29(32,33)24-2-1-16-18-4-19-17-3-13(7-37)25(30(34,35)36)6-22(17)26(14(8-38)9-39)20(19)5-21(18)27(15(10-40)11-41)28(16)23(24)12-42/h1-6H
InChIKeyWHUTXZKWZGUQFV-UHFFFAOYSA-N
MW564.41 g/mol
LogP7.13
Rot. Bonds

About 10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile

10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile (PubChem CID 90206157) has the molecular formula C30H6F6N6 and a molecular weight of 564.41 g/mol. Its IUPAC name is 10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile.

Molecular Properties

Compound Name10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile
PubChem CID90206157
Molecular FormulaC30H6F6N6
Molecular Weight564.41 g/mol
Exact Mass564.06
IUPAC Name10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1c2cc(C(F)(F)F)c(C#N)cc2-c2cc3c(cc21)C(=C(C#N)C#N)c1c-3ccc(C(F)(F)F)c1C#N
InChIInChI=1S/C30H6F6N6/c31-29(32,33)24-2-1-16-18-4-19-17-3-13(7-37)25(30(34,35)36)6-22(17)26(14(8-38)9-39)20(19)5-21(18)27(15(10-40)11-41)28(16)23(24)12-42/h1-6H
InChIKeyWHUTXZKWZGUQFV-UHFFFAOYSA-N
XLogP7.13
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.41
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile?
The IUPAC name of 10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile (CID 90206157) is 10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile.
What is the SMILES notation for 10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile?
The canonical SMILES for 10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile is N#CC(C#N)=C1c2cc(C(F)(F)F)c(C#N)cc2-c2cc3c(cc21)C(=C(C#N)C#N)c1c-3ccc(C(F)(F)F)c1C#N.
What is the InChIKey of 10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile?
The InChIKey is WHUTXZKWZGUQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H6F6N6/c31-29(32,33)24-2-1-16-18-4-19-17-3-13(7-37)25(30(34,35)36)6-22(17)26(14(8-38)9-39)20(19)5-21(18)27(15(10-40)11-41)28(16)23(24)12-42/h1-6H.
What are the key properties of 10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile?
10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile has a molecular weight of 564.41 g/mol, XLogP of 7.13, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-bis(dicyanomethylidene)-2,8-bis(trifluoromethyl)indeno[2,1-b]fluorene-1,7-dicarbonitrile is sourced from PubChem (CID 90206157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).