2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile

C52H57N3O2Si2 — CID 101153190

IUPAC2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile
SMILESCC(C)[Si](C#C/C(C#Cc1ccc(C2=CC3=CC=CC=CC3C2(C#N)C#N)cc1)=C(\C#Cc1ccc([N+](=O)[O-])cc1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C52H57N3O2Si2/c1-37(2)58(38(3)4,39(5)6)32-30-45(24-18-43-20-26-47(27-21-43)51-34-48-16-14-13-15-17-50(48)52(51,35-53)36-54)46(25-19-44-22-28-49(29-23-44)55(56)57)31-33-59(40(7)8,41(9)10)42(11)12/h13-17,20-23,26-29,34,37-42,50H,1-12H3/b46-45+
InChIKeyGJHWOZFBFXZYHI-XVIFHXHVSA-N
MW812.22 g/mol
LogP12.84
Rot. Bonds8

About 2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile

2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile (PubChem CID 101153190) has the molecular formula C52H57N3O2Si2 and a molecular weight of 812.22 g/mol. Its IUPAC name is 2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile.

Molecular Properties

Compound Name2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile
PubChem CID101153190
Molecular FormulaC52H57N3O2Si2
Molecular Weight812.22 g/mol
Exact Mass811.40
IUPAC Name2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile
SMILESCC(C)[Si](C#C/C(C#Cc1ccc(C2=CC3=CC=CC=CC3C2(C#N)C#N)cc1)=C(\C#Cc1ccc([N+](=O)[O-])cc1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C52H57N3O2Si2/c1-37(2)58(38(3)4,39(5)6)32-30-45(24-18-43-20-26-47(27-21-43)51-34-48-16-14-13-15-17-50(48)52(51,35-53)36-54)46(25-19-44-22-28-49(29-23-44)55(56)57)31-33-59(40(7)8,41(9)10)42(11)12/h13-17,20-23,26-29,34,37-42,50H,1-12H3/b46-45+
InChIKeyGJHWOZFBFXZYHI-XVIFHXHVSA-N
XLogP12.84
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.22
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine
CID 10963360
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
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
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
2-phenyl-8a-[2-tri(propan-2-yl)silylethynyl]azulene-1,1-dicarbonitrile
CID 132918918
[3-ethynyl-6-phenyl-4-(2-phenylethynyl)hex-3-en-1,5-diynyl]-tri(propan-2-yl)silane
CID 14935770
1-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene
CID 102382902
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 140861255
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile?
The IUPAC name of 2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile (CID 101153190) is 2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile.
What is the SMILES notation for 2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile?
The canonical SMILES for 2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile is CC(C)[Si](C#C/C(C#Cc1ccc(C2=CC3=CC=CC=CC3C2(C#N)C#N)cc1)=C(\C#Cc1ccc([N+](=O)[O-])cc1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile?
The InChIKey is GJHWOZFBFXZYHI-XVIFHXHVSA-N. The full InChI is InChI=1S/C52H57N3O2Si2/c1-37(2)58(38(3)4,39(5)6)32-30-45(24-18-43-20-26-47(27-21-43)51-34-48-16-14-13-15-17-50(48)52(51,35-53)36-54)46(25-19-44-22-28-49(29-23-44)55(56)57)31-33-59(40(7)8,41(9)10)42(11)12/h13-17,20-23,26-29,34,37-42,50H,1-12H3/b46-45+.
What are the key properties of 2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile?
2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile has a molecular weight of 812.22 g/mol, XLogP of 12.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4-[2-(4-nitrophenyl)ethynyl]-6-tri(propan-2-yl)silyl-3-[2-tri(propan-2-yl)silylethynyl]hex-3-en-1,5-diynyl]phenyl]-8aH-azulene-1,1-dicarbonitrile is sourced from PubChem (CID 101153190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).