4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile

C63H59N4- — CID 166056719

IUPAC4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile
SMILES[CH2-]C(CC(CC(CC(CC(CC(CC(C)CC)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C#N)cc1)c1ccc(C#N)cc1)c1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C63H59N4/c1-4-46(2)36-59(53-14-8-5-9-15-53)40-63(61-16-10-6-11-17-61,62-18-12-7-13-19-62)41-60(56-34-26-51(45-67)27-35-56)39-58(55-32-24-50(44-66)25-33-55)38-57(54-30-22-49(43-65)23-31-54)37-47(3)52-28-20-48(42-64)21-29-52/h5-35,46-47,57-60H,3-4,36-41H2,1-2H3/q-1
InChIKeyWTIDFZJPFORUNS-UHFFFAOYSA-N
MW872.19 g/mol
LogP15.60
Rot. Bonds20

About 4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile

4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile (PubChem CID 166056719) has the molecular formula C63H59N4- and a molecular weight of 872.19 g/mol. Its IUPAC name is 4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile
PubChem CID166056719
Molecular FormulaC63H59N4-
Molecular Weight872.19 g/mol
Exact Mass871.47
IUPAC Name4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile
SMILES[CH2-]C(CC(CC(CC(CC(CC(CC(C)CC)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C#N)cc1)c1ccc(C#N)cc1)c1ccc(C#N)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C63H59N4/c1-4-46(2)36-59(53-14-8-5-9-15-53)40-63(61-16-10-6-11-17-61,62-18-12-7-13-19-62)41-60(56-34-26-51(45-67)27-35-56)39-58(55-32-24-50(44-66)25-33-55)38-57(54-30-22-49(43-65)23-31-54)37-47(3)52-28-20-48(42-64)21-29-52/h5-35,46-47,57-60H,3-4,36-41H2,1-2H3/q-1
InChIKeyWTIDFZJPFORUNS-UHFFFAOYSA-N
XLogP15.60
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.19
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile 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

(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene
CID 158429198
1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene
CID 161058351
ethane;methane;5-methylheptan-3-ylbenzene
CID 168921698
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
CID 176587316
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
[4-bromo-1,3-diphenyl-1-(2-phenylpropyl)butyl]benzene
CID 150072887
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
azane;pentan-3-ylbenzene
CID 19774895
3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol
CID 122498783
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
CID 158276501

Frequently Asked Questions

What is the IUPAC name of 4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile?
The IUPAC name of 4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile (CID 166056719) is 4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile.
What is the SMILES notation for 4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile?
The canonical SMILES for 4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile is [CH2-]C(CC(CC(CC(CC(CC(CC(C)CC)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C#N)cc1)c1ccc(C#N)cc1)c1ccc(C#N)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile?
The InChIKey is WTIDFZJPFORUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59N4/c1-4-46(2)36-59(53-14-8-5-9-15-53)40-63(61-16-10-6-11-17-61,62-18-12-7-13-19-62)41-60(56-34-26-51(45-67)27-35-56)39-58(55-32-24-50(44-66)25-33-55)38-57(54-30-22-49(43-65)23-31-54)37-47(3)52-28-20-48(42-64)21-29-52/h5-35,46-47,57-60H,3-4,36-41H2,1-2H3/q-1.
What are the key properties of 4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile?
4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile has a molecular weight of 872.19 g/mol, XLogP of 15.60, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6,8-tris(4-cyanophenyl)-14-methyl-10,10,12-triphenylhexadecan-2-yl]benzonitrile is sourced from PubChem (CID 166056719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).