4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine

C49H46N2 — CID 123690514

IUPAC4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
SMILESC=CC1=C(C)C(C(C)=CC)(c2ccc(N(c3ccc(C)cc3)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)c2ccccc21
InChIInChI=1S/C49H46N2/c1-8-37(6)49(38(7)46(9-2)47-12-10-11-13-48(47)49)39-20-28-43(29-21-39)51(42-26-18-36(5)19-27-42)45-32-30-44(31-33-45)50(40-22-14-34(3)15-23-40)41-24-16-35(4)17-25-41/h8-33H,2H2,1,3-7H3
InChIKeyISDGGPUEWMYBFI-UHFFFAOYSA-N
MW662.92 g/mol
LogP13.78
Rot. Bonds9

About 4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine

4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine (PubChem CID 123690514) has the molecular formula C49H46N2 and a molecular weight of 662.92 g/mol. Its IUPAC name is 4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
PubChem CID123690514
Molecular FormulaC49H46N2
Molecular Weight662.92 g/mol
Exact Mass662.37
IUPAC Name4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
SMILESC=CC1=C(C)C(C(C)=CC)(c2ccc(N(c3ccc(C)cc3)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)c2ccccc21
InChIInChI=1S/C49H46N2/c1-8-37(6)49(38(7)46(9-2)47-12-10-11-13-48(47)49)39-20-28-43(29-21-39)51(42-26-18-36(5)19-27-42)45-32-30-44(31-33-45)50(40-22-14-34(3)15-23-40)41-24-16-35(4)17-25-41/h8-33H,2H2,1,3-7H3
InChIKeyISDGGPUEWMYBFI-UHFFFAOYSA-N
XLogP13.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine with MolForge

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Related Compounds

4-[9-[(E)-but-2-en-2-yl]-9-(4-methylphenyl)fluoren-2-yl]-2-methyl-N-prop-2-enylaniline
CID 143811419
N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
4-methyl-N,N-bis[4-[9-[4-(trifluoromethyl)phenyl]fluoren-9-yl]phenyl]aniline
CID 101495641
9-[4-[4-(9-hydroxyfluoren-9-yl)-N-[4-(9-hydroxyfluoren-9-yl)phenyl]anilino]phenyl]fluoren-9-ol
CID 146504428
1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine
CID 123697271
1'-ethenyl-2-methyl-2'-[(E)-2-(4-methyl-N-(4-methylphenyl)anilino)prop-1-enyl]-5-N,5-N,5-N',5-N'-tetrakis(4-methylphenyl)-1-[(Z)-prop-1-enyl]-3,3'-spirobi[indene]-5,5'-diamine
CID 166923451
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
4-[9-(4-methylphenyl)-2-(4-phenyl-N-(4-phenylphenyl)anilino)fluoren-9-yl]phenol
CID 154985556
[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 129129835
9,9-dimethyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)fluoren-3-amine
CID 71249366
ethane;9-(4-methylphenyl)fluoren-9-ol
CID 91233628
9,9-bis(4-methylphenyl)fluorene;propane
CID 144938703

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine (CID 123690514) is 4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine is C=CC1=C(C)C(C(C)=CC)(c2ccc(N(c3ccc(C)cc3)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)c2ccccc21.
What is the InChIKey of 4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine?
The InChIKey is ISDGGPUEWMYBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N2/c1-8-37(6)49(38(7)46(9-2)47-12-10-11-13-48(47)49)39-20-28-43(29-21-39)51(42-26-18-36(5)19-27-42)45-32-30-44(31-33-45)50(40-22-14-34(3)15-23-40)41-24-16-35(4)17-25-41/h8-33H,2H2,1,3-7H3.
What are the key properties of 4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine?
4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine has a molecular weight of 662.92 g/mol, XLogP of 13.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 123690514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).