3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine

C36H50N4O4Si2 — CID 10963360

IUPAC3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine
SMILESCC(C)[Si](C#CC(=N\c1ccc([N+](=O)[O-])cc1)/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=N/c1ccc([N+](=O)[O-])cc1)(C(C)C)C(C)C
InChIInChI=1S/C36H50N4O4Si2/c1-25(2)45(26(3)4,27(5)6)23-21-35(37-31-13-17-33(18-14-31)39(41)42)36(38-32-15-19-34(20-16-32)40(43)44)22-24-46(28(7)8,29(9)10)30(11)12/h13-20,25-30H,1-12H3/b37-35+,38-36+
InChIKeyGTAPFSDEMPURJE-ATXIYDNESA-N
MW658.99 g/mol
LogP10.79
Rot. Bonds11

About 3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine

3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine (PubChem CID 10963360) has the molecular formula C36H50N4O4Si2 and a molecular weight of 658.99 g/mol. Its IUPAC name is 3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine.

Molecular Properties

Compound Name3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine
PubChem CID10963360
Molecular FormulaC36H50N4O4Si2
Molecular Weight658.99 g/mol
Exact Mass658.34
IUPAC Name3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine
SMILESCC(C)[Si](C#CC(=N\c1ccc([N+](=O)[O-])cc1)/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=N/c1ccc([N+](=O)[O-])cc1)(C(C)C)C(C)C
InChIInChI=1S/C36H50N4O4Si2/c1-25(2)45(26(3)4,27(5)6)23-21-35(37-31-13-17-33(18-14-31)39(41)42)36(38-32-15-19-34(20-16-32)40(43)44)22-24-46(28(7)8,29(9)10)30(11)12/h13-20,25-30H,1-12H3/b37-35+,38-36+
InChIKeyGTAPFSDEMPURJE-ATXIYDNESA-N
XLogP10.79
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.99
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_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
methyl-(4-nitrophenyl)diazene
CID 20760343
methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide
CID 22100069
N,N,2,2-tetramethyl-N'-(4-nitrophenyl)propanimidamide
CID 525893
N,N-dimethyl-N'-(4-nitrophenyl)propanimidamide
CID 525834
2-[(4-nitrophenyl)diazenyl]propanoic acid
CID 91000303
1-nitro-4-nitrosobenzene
CID 643547
1,4-dinitrobenzene;nitrous acid
CID 174371180
N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine
CID 166063764
mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate
CID 10437179
2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 140861255
2-(1-methyl-6-nitroindol-2-yl)ethynyl-tri(propan-2-yl)silane
CID 134946923

Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine?
The IUPAC name of 3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine (CID 10963360) is 3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine.
What is the SMILES notation for 3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine?
The canonical SMILES for 3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine is CC(C)[Si](C#CC(=N\c1ccc([N+](=O)[O-])cc1)/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=N/c1ccc([N+](=O)[O-])cc1)(C(C)C)C(C)C.
What is the InChIKey of 3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine?
The InChIKey is GTAPFSDEMPURJE-ATXIYDNESA-N. The full InChI is InChI=1S/C36H50N4O4Si2/c1-25(2)45(26(3)4,27(5)6)23-21-35(37-31-13-17-33(18-14-31)39(41)42)36(38-32-15-19-34(20-16-32)40(43)44)22-24-46(28(7)8,29(9)10)30(11)12/h13-20,25-30H,1-12H3/b37-35+,38-36+.
What are the key properties of 3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine?
3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine has a molecular weight of 658.99 g/mol, XLogP of 10.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-N-bis(4-nitrophenyl)-1,6-bis[tri(propan-2-yl)silyl]hexa-1,5-diyne-3,4-diimine is sourced from PubChem (CID 10963360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).