2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile

C19H16N2 — CID 123858510

IUPAC2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile
SMILESCC1=CC2(C)C(=C(C#N)C#N)c3cc(C)ccc3C2C=C1
InChIInChI=1S/C19H16N2/c1-12-4-6-15-16(8-12)18(14(10-20)11-21)19(3)9-13(2)5-7-17(15)19/h4-9,17H,1-3H3
InChIKeyYGHUDVIAKMLMTF-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.42
Rot. Bonds

About 2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile

2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile (PubChem CID 123858510) has the molecular formula C19H16N2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile
PubChem CID123858510
Molecular FormulaC19H16N2
Molecular Weight272.35 g/mol
Exact Mass272.13
IUPAC Name2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile
SMILESCC1=CC2(C)C(=C(C#N)C#N)c3cc(C)ccc3C2C=C1
InChIInChI=1S/C19H16N2/c1-12-4-6-15-16(8-12)18(14(10-20)11-21)19(3)9-13(2)5-7-17(15)19/h4-9,17H,1-3H3
InChIKeyYGHUDVIAKMLMTF-UHFFFAOYSA-N
XLogP4.42
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile?
The IUPAC name of 2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile (CID 123858510) is 2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile is CC1=CC2(C)C(=C(C#N)C#N)c3cc(C)ccc3C2C=C1.
What is the InChIKey of 2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile?
The InChIKey is YGHUDVIAKMLMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2/c1-12-4-6-15-16(8-12)18(14(10-20)11-21)19(3)9-13(2)5-7-17(15)19/h4-9,17H,1-3H3.
What are the key properties of 2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile?
2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile has a molecular weight of 272.35 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7,9a-trimethyl-4aH-fluoren-9-ylidene)propanedinitrile is sourced from PubChem (CID 123858510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).