2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten

C47H51IN7W- — CID 159884460

IUPAC2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten
SMILESCCC(C)I.Cc1cc(C)c(Cc2ccnc(Cc3ccc(C#N)cc3)n2)c(C)c1.Cc1cc(C)c(N)c(C)c1.N#Cc1ccc(Cc2n[c-]ccn2)cc1.[W]
InChIInChI=1S/C22H21N3.C12H8N3.C9H13N.C4H9I.W/c1-15-10-16(2)21(17(3)11-15)13-20-8-9-24-22(25-20)12-18-4-6-19(14-23)7-5-18;13-9-11-4-2-10(3-5-11)8-12-14-6-1-7-15-12;1-6-4-7(2)9(10)8(3)5-6;1-3-4(2)5;/h4-11H,12-13H2,1-3H3;1-6H,8H2;4-5H,10H2,1-3H3;4H,3H2,1-2H3;/q;-1;;;
InChIKeyKCHJKFZRQGXSIJ-UHFFFAOYSA-N
MW1024.72 g/mol
LogP10.61
Rot. Bonds7

About 2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten

2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten (PubChem CID 159884460) has the molecular formula C47H51IN7W- and a molecular weight of 1024.72 g/mol. Its IUPAC name is 2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten.

Molecular Properties

Compound Name2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten
PubChem CID159884460
Molecular FormulaC47H51IN7W-
Molecular Weight1024.72 g/mol
Exact Mass1024.28
IUPAC Name2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten
SMILESCCC(C)I.Cc1cc(C)c(Cc2ccnc(Cc3ccc(C#N)cc3)n2)c(C)c1.Cc1cc(C)c(N)c(C)c1.N#Cc1ccc(Cc2n[c-]ccn2)cc1.[W]
InChIInChI=1S/C22H21N3.C12H8N3.C9H13N.C4H9I.W/c1-15-10-16(2)21(17(3)11-15)13-20-8-9-24-22(25-20)12-18-4-6-19(14-23)7-5-18;13-9-11-4-2-10(3-5-11)8-12-14-6-1-7-15-12;1-6-4-7(2)9(10)8(3)5-6;1-3-4(2)5;/h4-11H,12-13H2,1-3H3;1-6H,8H2;4-5H,10H2,1-3H3;4H,3H2,1-2H3;/q;-1;;;
InChIKeyKCHJKFZRQGXSIJ-UHFFFAOYSA-N
XLogP10.61
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.72
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten?
The IUPAC name of 2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten (CID 159884460) is 2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten.
What is the SMILES notation for 2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten?
The canonical SMILES for 2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten is CCC(C)I.Cc1cc(C)c(Cc2ccnc(Cc3ccc(C#N)cc3)n2)c(C)c1.Cc1cc(C)c(N)c(C)c1.N#Cc1ccc(Cc2n[c-]ccn2)cc1.[W].
What is the InChIKey of 2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten?
The InChIKey is KCHJKFZRQGXSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3.C12H8N3.C9H13N.C4H9I.W/c1-15-10-16(2)21(17(3)11-15)13-20-8-9-24-22(25-20)12-18-4-6-19(14-23)7-5-18;13-9-11-4-2-10(3-5-11)8-12-14-6-1-7-15-12;1-6-4-7(2)9(10)8(3)5-6;1-3-4(2)5;/h4-11H,12-13H2,1-3H3;1-6H,8H2;4-5H,10H2,1-3H3;4H,3H2,1-2H3;/q;-1;;;.
What are the key properties of 2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten?
2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten has a molecular weight of 1024.72 g/mol, XLogP of 10.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodobutane;4-(4H-pyrimidin-4-id-2-ylmethyl)benzonitrile;2,4,6-trimethylaniline;4-[[4-[(2,4,6-trimethylphenyl)methyl]pyrimidin-2-yl]methyl]benzonitrile;tungsten is sourced from PubChem (CID 159884460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).