(2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile

C28H49N — CID 56608789

IUPAC(2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
SMILESCCCCCCC[C@@H]1CCC2C(CCC3C[C@](C#N)(CCCCCC)CCC32)C1
InChIInChI=1S/C28H49N/c1-3-5-7-9-10-12-23-13-16-26-24(20-23)14-15-25-21-28(22-29,19-17-27(25)26)18-11-8-6-4-2/h23-27H,3-21H2,1-2H3/t23-,24?,25?,26?,27?,28+/m1/s1
InChIKeyLHDBNTVKTVAAGJ-ZOUFNJHNSA-N
MW399.71 g/mol
LogP9.07
Rot. Bonds11

About (2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile

(2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile (PubChem CID 56608789) has the molecular formula C28H49N and a molecular weight of 399.71 g/mol. Its IUPAC name is (2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
PubChem CID56608789
Molecular FormulaC28H49N
Molecular Weight399.71 g/mol
Exact Mass399.39
IUPAC Name(2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
SMILESCCCCCCC[C@@H]1CCC2C(CCC3C[C@](C#N)(CCCCCC)CCC32)C1
InChIInChI=1S/C28H49N/c1-3-5-7-9-10-12-23-13-16-26-24(20-23)14-15-25-21-28(22-29,19-17-27(25)26)18-11-8-6-4-2/h23-27H,3-21H2,1-2H3/t23-,24?,25?,26?,27?,28+/m1/s1
InChIKeyLHDBNTVKTVAAGJ-ZOUFNJHNSA-N
XLogP9.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.71
LogP ≤ 59.07
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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Related Compounds

(2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70430028
(2S,4aR,6S)-6-hexyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603464
(2S,4aR,6S)-2-heptyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603436
(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603412
(2R,7S)-2,7-dipropyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70428922
(2S,4aR,6S)-6-butyl-2-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603434
6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311870
(2R,4aR,6R)-2-heptyl-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 56638128
(2S,7R)-7-methoxy-2-pentyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 56625350
6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
(2S,7S)-2-hexyl-7-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
CID 70429083
(2S,7S)-2-heptyl-7-pentyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-chrysene-2-carbonitrile
CID 70430020

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
The IUPAC name of (2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile (CID 56608789) is (2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile.
What is the SMILES notation for (2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
The canonical SMILES for (2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile is CCCCCCC[C@@H]1CCC2C(CCC3C[C@](C#N)(CCCCCC)CCC32)C1.
What is the InChIKey of (2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
The InChIKey is LHDBNTVKTVAAGJ-ZOUFNJHNSA-N. The full InChI is InChI=1S/C28H49N/c1-3-5-7-9-10-12-23-13-16-26-24(20-23)14-15-25-21-28(22-29,19-17-27(25)26)18-11-8-6-4-2/h23-27H,3-21H2,1-2H3/t23-,24?,25?,26?,27?,28+/m1/s1.
What are the key properties of (2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile?
(2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile has a molecular weight of 399.71 g/mol, XLogP of 9.07, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile is sourced from PubChem (CID 56608789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).