2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile

C33H48N2S — CID 20563202

IUPAC2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile
SMILESCCCCCCCCc1ccc2c(c1)Sc1cc(CCCCCCCC)ccc1N2C(C#N)CCC
InChIInChI=1S/C33H48N2S/c1-4-7-9-11-13-15-18-27-20-22-30-32(24-27)36-33-25-28(19-16-14-12-10-8-5-2)21-23-31(33)35(30)29(26-34)17-6-3/h20-25,29H,4-19H2,1-3H3
InChIKeyFFJOXGJGLVNQDF-UHFFFAOYSA-N
MW504.83 g/mol
LogP10.79
Rot. Bonds17

About 2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile

2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile (PubChem CID 20563202) has the molecular formula C33H48N2S and a molecular weight of 504.83 g/mol. Its IUPAC name is 2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile.

Molecular Properties

Compound Name2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile
PubChem CID20563202
Molecular FormulaC33H48N2S
Molecular Weight504.83 g/mol
Exact Mass504.35
IUPAC Name2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile
SMILESCCCCCCCCc1ccc2c(c1)Sc1cc(CCCCCCCC)ccc1N2C(C#N)CCC
InChIInChI=1S/C33H48N2S/c1-4-7-9-11-13-15-18-27-20-22-30-32(24-27)36-33-25-28(19-16-14-12-10-8-5-2)21-23-31(33)35(30)29(26-34)17-6-3/h20-25,29H,4-19H2,1-3H3
InChIKeyFFJOXGJGLVNQDF-UHFFFAOYSA-N
XLogP10.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.83
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-(3,7-dihexylphenothiazin-10-yl)butane-2-sulfonate
CID 172538273
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene
CID 162784825
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine
CID 134368350
4-heptylbenzonitrile
CID 575863
5-decyl-2-hydroxybenzonitrile
CID 21246706
1-butyl-4-nonylbenzene
CID 59545302
(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile
CID 129387434
1,3-di(tetradecyl)benzene
CID 91053224
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1,2-dimethyl-4-octylbenzene
CID 14044616
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile?
The IUPAC name of 2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile (CID 20563202) is 2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile.
What is the SMILES notation for 2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile?
The canonical SMILES for 2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile is CCCCCCCCc1ccc2c(c1)Sc1cc(CCCCCCCC)ccc1N2C(C#N)CCC.
What is the InChIKey of 2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile?
The InChIKey is FFJOXGJGLVNQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2S/c1-4-7-9-11-13-15-18-27-20-22-30-32(24-27)36-33-25-28(19-16-14-12-10-8-5-2)21-23-31(33)35(30)29(26-34)17-6-3/h20-25,29H,4-19H2,1-3H3.
What are the key properties of 2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile?
2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile has a molecular weight of 504.83 g/mol, XLogP of 10.79, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dioctylphenothiazin-10-yl)pentanenitrile is sourced from PubChem (CID 20563202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).