2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane

C44H53NO2Si2 — CID 140861255

IUPAC2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc([N+](=O)[O-])ccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C44H53NO2Si2/c1-28(2)48(29(3)4,30(5)6)21-19-39-41-24-34-15-13-14-16-35(34)25-42(41)40(20-22-49(31(7)8,32(9)10)33(11)12)44-27-37-23-38(45(46)47)18-17-36(37)26-43(39)44/h13-18,23-33H,1-12H3
InChIKeyWKVADGVARXKVMS-UHFFFAOYSA-N
MW684.09 g/mol
LogP13.35
Rot. Bonds7

About 2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane

2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 140861255) has the molecular formula C44H53NO2Si2 and a molecular weight of 684.09 g/mol. Its IUPAC name is 2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID140861255
Molecular FormulaC44H53NO2Si2
Molecular Weight684.09 g/mol
Exact Mass683.36
IUPAC Name2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc([N+](=O)[O-])ccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C44H53NO2Si2/c1-28(2)48(29(3)4,30(5)6)21-19-39-41-24-34-15-13-14-16-35(34)25-42(41)40(20-22-49(31(7)8,32(9)10)33(11)12)44-27-37-23-38(45(46)47)18-17-36(37)26-43(39)44/h13-18,23-33H,1-12H3
InChIKeyWKVADGVARXKVMS-UHFFFAOYSA-N
XLogP13.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.09
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tri(propan-2-yl)-[2-[(2Z,26Z)-20,33,44-tris[2-tri(propan-2-yl)silylethynyl]-9-undecacyclo[26.20.0.04,25.06,23.08,21.010,19.012,17.030,47.032,45.034,43.036,41]octatetraconta-1(48),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46-tetracosaenyl]ethynyl]silane
CID 132506304
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
CID 87137313
2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596944
tri(propan-2-yl)-[2-[22-[2-tri(propan-2-yl)silylethynyl]-7-octacyclo[21.7.1.18,12.02,21.04,19.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaenyl]ethynyl]silane
CID 102345338
2-(1-methyl-6-nitroindol-2-yl)ethynyl-tri(propan-2-yl)silane
CID 134946923
2-[2,6-bis(5-naphthalen-2-ylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 102141647
tri(propan-2-yl)-[2-[2-[2-tri(propan-2-yl)silylethynyl]-7,19-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl]ethynyl]silane
CID 171612357
2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102336484
8-bromotetracene-5,12-dione;2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane;ethynyl-tri(propan-2-yl)silane
CID 159667470
1-[2-[13-[2-[acetyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-di(propan-2-yl)silyl]ethanone
CID 58202769
2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane
CID 91570455

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (CID 140861255) is 2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3cc([N+](=O)[O-])ccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is WKVADGVARXKVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53NO2Si2/c1-28(2)48(29(3)4,30(5)6)21-19-39-41-24-34-15-13-14-16-35(34)25-42(41)40(20-22-49(31(7)8,32(9)10)33(11)12)44-27-37-23-38(45(46)47)18-17-36(37)26-43(39)44/h13-18,23-33H,1-12H3.
What are the key properties of 2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 684.09 g/mol, XLogP of 13.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 140861255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).