4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline

C52H78N2Si2 — CID 101419042

IUPAC4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline
SMILESCC(C)N(c1ccc(C#C/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(/C#Cc2ccc(N(C(C)C)C(C)C)cc2)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1)C(C)C
InChIInChI=1S/C52H78N2Si2/c1-37(2)53(38(3)4)51-29-23-47(24-30-51)21-27-49(33-35-55(41(9)10,42(11)12)43(13)14)50(34-36-56(44(15)16,45(17)18)46(19)20)28-22-48-25-31-52(32-26-48)54(39(5)6)40(7)8/h23-26,29-32,37-46H,1-20H3/b50-49+
InChIKeyDBRKSLZZAVBLSG-BNEIJSFPSA-N
MW787.38 g/mol
LogP14.08
Rot. Bonds12

About 4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline

4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline (PubChem CID 101419042) has the molecular formula C52H78N2Si2 and a molecular weight of 787.38 g/mol. Its IUPAC name is 4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline.

Molecular Properties

Compound Name4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline
PubChem CID101419042
Molecular FormulaC52H78N2Si2
Molecular Weight787.38 g/mol
Exact Mass786.57
IUPAC Name4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline
SMILESCC(C)N(c1ccc(C#C/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(/C#Cc2ccc(N(C(C)C)C(C)C)cc2)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1)C(C)C
InChIInChI=1S/C52H78N2Si2/c1-37(2)53(38(3)4)51-29-23-47(24-30-51)21-27-49(33-35-55(41(9)10,42(11)12)43(13)14)50(34-36-56(44(15)16,45(17)18)46(19)20)28-22-48-25-31-52(32-26-48)54(39(5)6)40(7)8/h23-26,29-32,37-46H,1-20H3/b50-49+
InChIKeyDBRKSLZZAVBLSG-BNEIJSFPSA-N
XLogP14.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.38
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline with MolForge

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Related Compounds

4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-N,N-di(propan-2-yl)aniline
CID 102434399
4-[3-[2-[4-(dimethylamino)phenyl]ethynyl]-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 15807635
[3-ethynyl-6-phenyl-4-(2-phenylethynyl)hex-3-en-1,5-diynyl]-tri(propan-2-yl)silane
CID 14935770
N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline
CID 102353310
tri(propan-2-yl)-[2-[4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 11657473
N,N-dimethyl-4-[3-[2-(5-nitrothiophen-2-yl)ethynyl]-6-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]aniline
CID 15441211
tri(propan-2-yl)-[2-[4-[(E)-3-propyl-4-[2-[6-[(E)-3-propyl-4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]hept-3-en-1-ynyl]pyridazin-3-yl]ethynyl]hept-3-en-1-ynyl]phenyl]ethynyl]silane
CID 58937474
trimethyl-[2-[4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 15312832
4-[2-tri(propan-2-yl)silylethynyl]benzaldehyde
CID 10827100
3-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]prop-2-yn-1-ol
CID 101217736
[(E)-3,4-bis[2-[4-(12,12,14,14-tetraoxo-12λ6,14λ6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)phenyl]ethynyl]-6-tri(propan-2-yl)silylhex-3-en-1,5-diynyl]-tri(propan-2-yl)silane
CID 70678090
[(3Z)-3-[butylsulfanyl-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)penta-1,4-diynyl]-tri(propan-2-yl)silane
CID 52915463

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline?
The IUPAC name of 4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline (CID 101419042) is 4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline.
What is the SMILES notation for 4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline?
The canonical SMILES for 4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline is CC(C)N(c1ccc(C#C/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(/C#Cc2ccc(N(C(C)C)C(C)C)cc2)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1)C(C)C.
What is the InChIKey of 4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline?
The InChIKey is DBRKSLZZAVBLSG-BNEIJSFPSA-N. The full InChI is InChI=1S/C52H78N2Si2/c1-37(2)53(38(3)4)51-29-23-47(24-30-51)21-27-49(33-35-55(41(9)10,42(11)12)43(13)14)50(34-36-56(44(15)16,45(17)18)46(19)20)28-22-48-25-31-52(32-26-48)54(39(5)6)40(7)8/h23-26,29-32,37-46H,1-20H3/b50-49+.
What are the key properties of 4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline?
4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline has a molecular weight of 787.38 g/mol, XLogP of 14.08, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[2-[4-[di(propan-2-yl)amino]phenyl]ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]-N,N-di(propan-2-yl)aniline is sourced from PubChem (CID 101419042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).