4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile

C38H33N3O2S — CID 144673793

IUPAC4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2c(C#N)c(C#N)c3c(c2Oc2ccc4ccccc4c2)Sc2ccccc2N3)cc1
InChIInChI=1S/C38H33N3O2S/c1-37(2,3)23-38(4,5)26-15-18-27(19-16-26)42-34-30(22-40)29(21-39)33-36(44-32-13-9-8-12-31(32)41-33)35(34)43-28-17-14-24-10-6-7-11-25(24)20-28/h6-20,41H,23H2,1-5H3
InChIKeyLVUQFBGHUCCAFM-UHFFFAOYSA-N
MW595.77 g/mol
LogP11.09
Rot. Bonds6

About 4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile

4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile (PubChem CID 144673793) has the molecular formula C38H33N3O2S and a molecular weight of 595.77 g/mol. Its IUPAC name is 4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile
PubChem CID144673793
Molecular FormulaC38H33N3O2S
Molecular Weight595.77 g/mol
Exact Mass595.23
IUPAC Name4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2c(C#N)c(C#N)c3c(c2Oc2ccc4ccccc4c2)Sc2ccccc2N3)cc1
InChIInChI=1S/C38H33N3O2S/c1-37(2,3)23-38(4,5)26-15-18-27(19-16-26)42-34-30(22-40)29(21-39)33-36(44-32-13-9-8-12-31(32)41-33)35(34)43-28-17-14-24-10-6-7-11-25(24)20-28/h6-20,41H,23H2,1-5H3
InChIKeyLVUQFBGHUCCAFM-UHFFFAOYSA-N
XLogP11.09
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4,4-trimethylpentan-2-yl)naphthalene
CID 18987503
1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile
CID 139680561
1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile
CID 139680524
1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile
CID 139680523
1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine
CID 69492363
1-pentadeca-1,3,5,7,9,11,13-heptaynyl-3-phenoxybenzene;1-phenoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 159934932
1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine
CID 156780290
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
CID 22688446
1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 174932770
3-methyl-3-naphthalen-2-yloxybutanenitrile
CID 82080814
7-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 142067649
20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione
CID 59831080

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile?
The IUPAC name of 4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile (CID 144673793) is 4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile.
What is the SMILES notation for 4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile?
The canonical SMILES for 4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile is CC(C)(C)CC(C)(C)c1ccc(Oc2c(C#N)c(C#N)c3c(c2Oc2ccc4ccccc4c2)Sc2ccccc2N3)cc1.
What is the InChIKey of 4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile?
The InChIKey is LVUQFBGHUCCAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O2S/c1-37(2,3)23-38(4,5)26-15-18-27(19-16-26)42-34-30(22-40)29(21-39)33-36(44-32-13-9-8-12-31(32)41-33)35(34)43-28-17-14-24-10-6-7-11-25(24)20-28/h6-20,41H,23H2,1-5H3.
What are the key properties of 4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile?
4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile has a molecular weight of 595.77 g/mol, XLogP of 11.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yloxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-10H-phenothiazine-1,2-dicarbonitrile is sourced from PubChem (CID 144673793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).