2-pentacen-6-ylethynyl-tri(propan-2-yl)silane

C33H34Si — CID 141495098

IUPAC2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2cc2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C33H34Si/c1-22(2)34(23(3)4,24(5)6)16-15-31-32-20-27-13-9-7-11-25(27)17-29(32)19-30-18-26-12-8-10-14-28(26)21-33(30)31/h7-14,17-24H,1-6H3
InChIKeyTYMIFCXSAJCWTA-UHFFFAOYSA-N
MW458.72 g/mol
LogP9.87
Rot. Bonds3

About 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane

2-pentacen-6-ylethynyl-tri(propan-2-yl)silane (PubChem CID 141495098) has the molecular formula C33H34Si and a molecular weight of 458.72 g/mol. Its IUPAC name is 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
PubChem CID141495098
Molecular FormulaC33H34Si
Molecular Weight458.72 g/mol
Exact Mass458.24
IUPAC Name2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2cc2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C33H34Si/c1-22(2)34(23(3)4,24(5)6)16-15-31-32-20-27-13-9-7-11-25(27)17-29(32)19-30-18-26-12-8-10-14-28(26)21-33(30)31/h7-14,17-24H,1-6H3
InChIKeyTYMIFCXSAJCWTA-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
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
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
but-3-en-2-yl-[2-[13-[2-[but-3-en-2-yl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
CID 58202764
2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596944
2-[13-[2-(4-methoxyphenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596941
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-[2-nitro-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 140861255
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
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
6,17,25,36-tetrakis[2-tri(propan-2-yl)silylethynyl]-4,19,23,38-tetrazanonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1(22),3,5,7,9,11,13,15,17,19,24,26,28,30,32,34,36-heptadecaene-2,21-dione
CID 122384467

Frequently Asked Questions

What is the IUPAC name of 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane (CID 141495098) is 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2cc2cc3ccccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane?
The InChIKey is TYMIFCXSAJCWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Si/c1-22(2)34(23(3)4,24(5)6)16-15-31-32-20-27-13-9-7-11-25(27)17-29(32)19-30-18-26-12-8-10-14-28(26)21-33(30)31/h7-14,17-24H,1-6H3.
What are the key properties of 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane?
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane has a molecular weight of 458.72 g/mol, XLogP of 9.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentacen-6-ylethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 141495098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).