6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane

C142H162Ge2Si2 — CID 158016661

IUPAC6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
SMILESCC(C)[Ge](C#Cc1c2cc3ccccc3cc2c(C#C[Ge](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C.CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C.CCCCCCc1cc(C)c(C#Cc2c3cc4ccccc4cc3c(C#Cc3c(C)cc(CCCCCC)cc3C)c3cc4ccccc4cc23)c(C)c1
InChIInChI=1S/C54H54.C44H54Ge2.C44H54Si2/c1-7-9-11-13-19-41-29-37(3)47(38(4)30-41)25-27-49-51-33-43-21-15-17-23-45(43)35-53(51)50(54-36-46-24-18-16-22-44(46)34-52(49)54)28-26-48-39(5)31-42(32-40(48)6)20-14-12-10-8-2;2*1-29(2)45(30(3)4,31(5)6)23-21-39-41-25-35-17-13-15-19-37(35)27-43(41)40(22-24-46(32(7)8,33(9)10)34(11)12)44-28-38-20-16-14-18-36(38)26-42(39)44/h15-18,21-24,29-36H,7-14,19-20H2,1-6H3;2*13-20,25-34H,1-12H3
InChIKeyFFOAWCLDVOWXSL-UHFFFAOYSA-N
MW2070.25 g/mol
LogP41.46
Rot. Bonds22

About 6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane

6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane (PubChem CID 158016661) has the molecular formula C142H162Ge2Si2 and a molecular weight of 2070.25 g/mol. Its IUPAC name is 6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane.

Molecular Properties

Compound Name6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
PubChem CID158016661
Molecular FormulaC142H162Ge2Si2
Molecular Weight2070.25 g/mol
Exact Mass2071.06
IUPAC Name6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
SMILESCC(C)[Ge](C#Cc1c2cc3ccccc3cc2c(C#C[Ge](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C.CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C.CCCCCCc1cc(C)c(C#Cc2c3cc4ccccc4cc3c(C#Cc3c(C)cc(CCCCCC)cc3C)c3cc4ccccc4cc23)c(C)c1
InChIInChI=1S/C54H54.C44H54Ge2.C44H54Si2/c1-7-9-11-13-19-41-29-37(3)47(38(4)30-41)25-27-49-51-33-43-21-15-17-23-45(43)35-53(51)50(54-36-46-24-18-16-22-44(46)34-52(49)54)28-26-48-39(5)31-42(32-40(48)6)20-14-12-10-8-2;2*1-29(2)45(30(3)4,31(5)6)23-21-39-41-25-35-17-13-15-19-37(35)27-43(41)40(22-24-46(32(7)8,33(9)10)34(11)12)44-28-38-20-16-14-18-36(38)26-42(39)44/h15-18,21-24,29-36H,7-14,19-20H2,1-6H3;2*13-20,25-34H,1-12H3
InChIKeyFFOAWCLDVOWXSL-UHFFFAOYSA-N
XLogP41.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002070.25
LogP ≤ 541.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane with MolForge

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Related Compounds

5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene
CID 140759353
2-(13-ethynylpentacen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 102307090
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
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
2-[13-[2-[diethyl(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-diethyl-propan-2-ylsilane
CID 91570455
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-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane
CID 141465745
2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 87430751
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
tri(propan-2-yl)-[2-[7,30,41-tris[2-tri(propan-2-yl)silylethynyl]-5,9,16,20,28,32,39,43-octazaundecacyclo[24.20.0.03,24.04,21.06,19.08,17.010,15.027,44.029,42.031,40.033,38]hexatetraconta-1(26),2,4,6,8,10,12,14,16,18,20,22,24,27,29,31,33,35,37,39,41,43,45-tricosaen-18-yl]ethynyl]silane
CID 177401292

Frequently Asked Questions

What is the IUPAC name of 6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
The IUPAC name of 6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane (CID 158016661) is 6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane.
What is the SMILES notation for 6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
The canonical SMILES for 6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane is CC(C)[Ge](C#Cc1c2cc3ccccc3cc2c(C#C[Ge](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C.CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C.CCCCCCc1cc(C)c(C#Cc2c3cc4ccccc4cc3c(C#Cc3c(C)cc(CCCCCC)cc3C)c3cc4ccccc4cc23)c(C)c1.
What is the InChIKey of 6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
The InChIKey is FFOAWCLDVOWXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54.C44H54Ge2.C44H54Si2/c1-7-9-11-13-19-41-29-37(3)47(38(4)30-41)25-27-49-51-33-43-21-15-17-23-45(43)35-53(51)50(54-36-46-24-18-16-22-44(46)34-52(49)54)28-26-48-39(5)31-42(32-40(48)6)20-14-12-10-8-2;2*1-29(2)45(30(3)4,31(5)6)23-21-39-41-25-35-17-13-15-19-37(35)27-43(41)40(22-24-46(32(7)8,33(9)10)34(11)12)44-28-38-20-16-14-18-36(38)26-42(39)44/h15-18,21-24,29-36H,7-14,19-20H2,1-6H3;2*13-20,25-34H,1-12H3.
What are the key properties of 6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane?
6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane has a molecular weight of 2070.25 g/mol, XLogP of 41.46, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)germylethynyl]pentacen-6-yl]ethynyl]germane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane is sourced from PubChem (CID 158016661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).