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

C24H41N — CID 57268895

IUPAC(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
SMILESCCCCCCCCC[C@@H]1CCC2C(CCC3C[C@H](C#N)CCC32)C1
InChIInChI=1S/C24H41N/c1-2-3-4-5-6-7-8-9-19-10-14-23-21(16-19)12-13-22-17-20(18-25)11-15-24(22)23/h19-24H,2-17H2,1H3/t19-,20-,21?,22?,23?,24?/m1/s1
InChIKeyOIJUQYDHCZQOEG-WLNXJYAXSA-N
MW343.60 g/mol
LogP7.51
Rot. Bonds8

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

(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile (PubChem CID 57268895) has the molecular formula C24H41N and a molecular weight of 343.60 g/mol. Its IUPAC name is (2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
PubChem CID57268895
Molecular FormulaC24H41N
Molecular Weight343.60 g/mol
Exact Mass343.32
IUPAC Name(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
SMILESCCCCCCCCC[C@@H]1CCC2C(CCC3C[C@H](C#N)CCC32)C1
InChIInChI=1S/C24H41N/c1-2-3-4-5-6-7-8-9-19-10-14-23-21(16-19)12-13-22-17-20(18-25)11-15-24(22)23/h19-24H,2-17H2,1H3/t19-,20-,21?,22?,23?,24?/m1/s1
InChIKeyOIJUQYDHCZQOEG-WLNXJYAXSA-N
XLogP7.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.60
LogP ≤ 57.51
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

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CID 23041038
(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 18603491
4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
CID 157133705
(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54101502
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077
(2S,7S)-2-chloro-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 70505784
7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol
CID 13480019
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(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
(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 70454015

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile?
The IUPAC name of (2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile (CID 57268895) is (2R,7R)-7-nonyl-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-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile?
The canonical SMILES for (2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile is CCCCCCCCC[C@@H]1CCC2C(CCC3C[C@H](C#N)CCC32)C1.
What is the InChIKey of (2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile?
The InChIKey is OIJUQYDHCZQOEG-WLNXJYAXSA-N. The full InChI is InChI=1S/C24H41N/c1-2-3-4-5-6-7-8-9-19-10-14-23-21(16-19)12-13-22-17-20(18-25)11-15-24(22)23/h19-24H,2-17H2,1H3/t19-,20-,21?,22?,23?,24?/m1/s1.
What are the key properties of (2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile?
(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile has a molecular weight of 343.60 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile is sourced from PubChem (CID 57268895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).