2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline

C45H61NS — CID 143734879

IUPAC2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline
SMILESC=C(C)c1ccc(CC(C(=C)Nc2ccc(-c3ccccc3C)c(C)c2)c2ccc(C)cc2)cc1.C=S(C)CCC.CCC(C)(C)C
InChIInChI=1S/C34H35N.C6H14.C5H12S/c1-23(2)29-17-13-28(14-18-29)22-34(30-15-11-24(3)12-16-30)27(6)35-31-19-20-33(26(5)21-31)32-10-8-7-9-25(32)4;1-5-6(2,3)4;1-4-5-6(2)3/h7-21,34-35H,1,6,22H2,2-5H3;5H2,1-4H3;2,4-5H2,1,3H3
InChIKeyIWMLQKYYAKTJRC-UHFFFAOYSA-N
MW648.06 g/mol
LogP13.43
Rot. Bonds10

About 2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline

2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline (PubChem CID 143734879) has the molecular formula C45H61NS and a molecular weight of 648.06 g/mol. Its IUPAC name is 2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline.

Molecular Properties

Compound Name2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline
PubChem CID143734879
Molecular FormulaC45H61NS
Molecular Weight648.06 g/mol
Exact Mass647.45
IUPAC Name2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline
SMILESC=C(C)c1ccc(CC(C(=C)Nc2ccc(-c3ccccc3C)c(C)c2)c2ccc(C)cc2)cc1.C=S(C)CCC.CCC(C)(C)C
InChIInChI=1S/C34H35N.C6H14.C5H12S/c1-23(2)29-17-13-28(14-18-29)22-34(30-15-11-24(3)12-16-30)27(6)35-31-19-20-33(26(5)21-31)32-10-8-7-9-25(32)4;1-5-6(2,3)4;1-4-5-6(2)3/h7-21,34-35H,1,6,22H2,2-5H3;5H2,1-4H3;2,4-5H2,1,3H3
InChIKeyIWMLQKYYAKTJRC-UHFFFAOYSA-N
XLogP13.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.06
LogP ≤ 513.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline with MolForge

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Related Compounds

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CID 56842555
N-(5-tert-butyl-2-ethylphenyl)-5-[2-(2-fluoro-6-methylphenyl)ethyl]-2-(2-phenylethyl)aniline
CID 144578198
6-Biphenyl-2-yl-2,2-dimethyl-4-phenethylsulfanylmethyl-1,2-dihydroquinoline
CID 10367062
4-[4-(3-methylanilino)-2-phenylphenyl]-N-(3-methylphenyl)-3-phenylaniline
CID 18963671
(4-tert-butyl-1-phenylcyclohexyl)benzene;4-methyl-N-(4-methylphenyl)aniline
CID 20267741
4-(3-phenylpentan-3-yl)-N-[4-(3-phenylpentan-3-yl)phenyl]aniline
CID 20426876
4-(2-phenylbutan-2-yl)-N-[4-(2-phenylbutan-2-yl)phenyl]aniline
CID 20426879

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline?
The IUPAC name of 2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline (CID 143734879) is 2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline.
What is the SMILES notation for 2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline?
The canonical SMILES for 2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline is C=C(C)c1ccc(CC(C(=C)Nc2ccc(-c3ccccc3C)c(C)c2)c2ccc(C)cc2)cc1.C=S(C)CCC.CCC(C)(C)C.
What is the InChIKey of 2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline?
The InChIKey is IWMLQKYYAKTJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N.C6H14.C5H12S/c1-23(2)29-17-13-28(14-18-29)22-34(30-15-11-24(3)12-16-30)27(6)35-31-19-20-33(26(5)21-31)32-10-8-7-9-25(32)4;1-5-6(2,3)4;1-4-5-6(2)3/h7-21,34-35H,1,6,22H2,2-5H3;5H2,1-4H3;2,4-5H2,1,3H3.
What are the key properties of 2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline?
2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline has a molecular weight of 648.06 g/mol, XLogP of 13.43, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;methyl-methylidene-propyl-λ4-sulfane;3-methyl-4-(2-methylphenyl)-N-[3-(4-methylphenyl)-4-(4-prop-1-en-2-ylphenyl)but-1-en-2-yl]aniline is sourced from PubChem (CID 143734879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).