(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile

C22H32N2 — CID 44584209

IUPAC(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile
SMILESC[C@@H]1C[C@@H]2C[C@H](C)[C@H]3CC[C@](C)(C#N)[C@H]4CC[C@@H]([C@@H]2[C@H]34)[C@]1(C)C#N
InChIInChI=1S/C22H32N2/c1-13-9-15-10-14(2)22(4,12-24)18-6-5-17-20(19(15)18)16(13)7-8-21(17,3)11-23/h13-20H,5-10H2,1-4H3/t13-,14+,15-,16+,17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyDGPOXKAQLWLGOB-OWDQLYIKSA-N
MW324.51 g/mol
LogP5.41
Rot. Bonds

About (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile

(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile (PubChem CID 44584209) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile
PubChem CID44584209
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile
SMILESC[C@@H]1C[C@@H]2C[C@H](C)[C@H]3CC[C@](C)(C#N)[C@H]4CC[C@@H]([C@@H]2[C@H]34)[C@]1(C)C#N
InChIInChI=1S/C22H32N2/c1-13-9-15-10-14(2)22(4,12-24)18-6-5-17-20(19(15)18)16(13)7-8-21(17,3)11-23/h13-20H,5-10H2,1-4H3/t13-,14+,15-,16+,17-,18-,19+,20+,21+,22+/m0/s1
InChIKeyDGPOXKAQLWLGOB-OWDQLYIKSA-N
XLogP5.41
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile?
The IUPAC name of (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile (CID 44584209) is (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile.
What is the SMILES notation for (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile?
The canonical SMILES for (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile is C[C@@H]1C[C@@H]2C[C@H](C)[C@H]3CC[C@](C)(C#N)[C@H]4CC[C@@H]([C@@H]2[C@H]34)[C@]1(C)C#N.
What is the InChIKey of (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile?
The InChIKey is DGPOXKAQLWLGOB-OWDQLYIKSA-N. The full InChI is InChI=1S/C22H32N2/c1-13-9-15-10-14(2)22(4,12-24)18-6-5-17-20(19(15)18)16(13)7-8-21(17,3)11-23/h13-20H,5-10H2,1-4H3/t13-,14+,15-,16+,17-,18-,19+,20+,21+,22+/m0/s1.
What are the key properties of (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile?
(1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile has a molecular weight of 324.51 g/mol, XLogP of 5.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,5S,5aR,8S,8aS,10aS,10bS,10cS)-1,2,5,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyrene-1,8-dicarbonitrile is sourced from PubChem (CID 44584209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).