(10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile

C20H16N2 — CID 101464670

IUPAC(10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile
SMILESC[C@@]12C3=CC=CC1=C(C#N)C(C#N)=C1C=CC=C(CC3)[C@]12C
InChIInChI=1S/C20H16N2/c1-19-13-5-3-7-17(19)15(11-21)16(12-22)18-8-4-6-14(10-9-13)20(18,19)2/h3-8H,9-10H2,1-2H3/t19-,20-/m1/s1
InChIKeyWBUHCSKLKPTNBE-WOJBJXKFSA-N
MW284.36 g/mol
LogP4.44
Rot. Bonds

About (10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile

(10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile (PubChem CID 101464670) has the molecular formula C20H16N2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile.

Molecular Properties

Compound Name(10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile
PubChem CID101464670
Molecular FormulaC20H16N2
Molecular Weight284.36 g/mol
Exact Mass284.13
IUPAC Name(10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile
SMILESC[C@@]12C3=CC=CC1=C(C#N)C(C#N)=C1C=CC=C(CC3)[C@]12C
InChIInChI=1S/C20H16N2/c1-19-13-5-3-7-17(19)15(11-21)16(12-22)18-8-4-6-14(10-9-13)20(18,19)2/h3-8H,9-10H2,1-2H3/t19-,20-/m1/s1
InChIKeyWBUHCSKLKPTNBE-WOJBJXKFSA-N
XLogP4.44
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile?
The IUPAC name of (10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile (CID 101464670) is (10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile.
What is the SMILES notation for (10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile?
The canonical SMILES for (10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile is C[C@@]12C3=CC=CC1=C(C#N)C(C#N)=C1C=CC=C(CC3)[C@]12C.
What is the InChIKey of (10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile?
The InChIKey is WBUHCSKLKPTNBE-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H16N2/c1-19-13-5-3-7-17(19)15(11-21)16(12-22)18-8-4-6-14(10-9-13)20(18,19)2/h3-8H,9-10H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile?
(10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile has a molecular weight of 284.36 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR,10cR)-10b,10c-dimethyl-9,10-dihydropyrene-4,5-dicarbonitrile is sourced from PubChem (CID 101464670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).