2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane

C35H34Si — CID 102307090

IUPAC2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
SMILESC#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12
InChIInChI=1S/C35H34Si/c1-8-30-32-19-26-13-9-11-15-28(26)21-34(32)31(17-18-36(23(2)3,24(4)5)25(6)7)35-22-29-16-12-10-14-27(29)20-33(30)35/h1,9-16,19-25H,2-7H3
InChIKeyLNXMQQWTRFJECI-UHFFFAOYSA-N
MW482.74 g/mol
LogP9.85
Rot. Bonds3

About 2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane

2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane (PubChem CID 102307090) has the molecular formula C35H34Si and a molecular weight of 482.74 g/mol. Its IUPAC name is 2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
PubChem CID102307090
Molecular FormulaC35H34Si
Molecular Weight482.74 g/mol
Exact Mass482.24
IUPAC Name2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
SMILESC#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12
InChIInChI=1S/C35H34Si/c1-8-30-32-19-26-13-9-11-15-28(26)21-34(32)31(17-18-36(23(2)3,24(4)5)25(6)7)35-22-29-16-12-10-14-27(29)20-33(30)35/h1,9-16,19-25H,2-7H3
InChIKeyLNXMQQWTRFJECI-UHFFFAOYSA-N
XLogP9.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 59.85
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-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
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
1-ethynylpentacene;2-pentacen-1-ylethynyl-tri(propan-2-yl)silane
CID 162196732
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-[2,3-diethynyl-4,5,6-tris[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 10653117

Frequently Asked Questions

What is the IUPAC name of 2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane (CID 102307090) is 2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane is C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12.
What is the InChIKey of 2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane?
The InChIKey is LNXMQQWTRFJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Si/c1-8-30-32-19-26-13-9-11-15-28(26)21-34(32)31(17-18-36(23(2)3,24(4)5)25(6)7)35-22-29-16-12-10-14-27(29)20-33(30)35/h1,9-16,19-25H,2-7H3.
What are the key properties of 2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane?
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane has a molecular weight of 482.74 g/mol, XLogP of 9.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 102307090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).