(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile

C21H35N — CID 57016887

IUPAC(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
SMILESCCCCCC[C@@H]1CCC2C(CCC3C[C@H](C#N)CCC32)C1
InChIInChI=1S/C21H35N/c1-2-3-4-5-6-16-7-11-20-18(13-16)9-10-19-14-17(15-22)8-12-21(19)20/h16-21H,2-14H2,1H3/t16-,17-,18?,19?,20?,21?/m1/s1
InChIKeyIIISAAORZOBGGP-UFGADOCISA-N
MW301.52 g/mol
LogP6.34
Rot. Bonds5

About (2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile

(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile (PubChem CID 57016887) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is (2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
PubChem CID57016887
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
SMILESCCCCCC[C@@H]1CCC2C(CCC3C[C@H](C#N)CCC32)C1
InChIInChI=1S/C21H35N/c1-2-3-4-5-6-16-7-11-20-18(13-16)9-10-19-14-17(15-22)8-12-21(19)20/h16-21H,2-14H2,1H3/t16-,17-,18?,19?,20?,21?/m1/s1
InChIKeyIIISAAORZOBGGP-UFGADOCISA-N
XLogP6.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile?
The IUPAC name of (2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile (CID 57016887) is (2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile.
What is the SMILES notation for (2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile?
The canonical SMILES for (2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile is CCCCCC[C@@H]1CCC2C(CCC3C[C@H](C#N)CCC32)C1.
What is the InChIKey of (2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile?
The InChIKey is IIISAAORZOBGGP-UFGADOCISA-N. The full InChI is InChI=1S/C21H35N/c1-2-3-4-5-6-16-7-11-20-18(13-16)9-10-19-14-17(15-22)8-12-21(19)20/h16-21H,2-14H2,1H3/t16-,17-,18?,19?,20?,21?/m1/s1.
What are the key properties of (2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile?
(2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile has a molecular weight of 301.52 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile is sourced from PubChem (CID 57016887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).