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

C64H66S2Si2 — CID 102141647

IUPAC2-[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
SMILESCC(C)[Si](C#Cc1c2ccc(-c3ccc(-c4ccc5ccccc5c4)s3)cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2ccc(-c3ccc(-c4ccc5ccccc5c4)s3)cc12)(C(C)C)C(C)C
InChIInChI=1S/C64H66S2Si2/c1-41(2)67(42(3)4,43(5)6)35-33-57-55-27-25-54(64-32-30-62(66-64)52-24-22-48-18-14-16-20-50(48)38-52)40-60(55)58(34-36-68(44(7)8,45(9)10)46(11)12)56-28-26-53(39-59(56)57)63-31-29-61(65-63)51-23-21-47-17-13-15-19-49(47)37-51/h13-32,37-46H,1-12H3
InChIKeyWWMXYEBJUNDEGH-UHFFFAOYSA-N
MW955.54 g/mol
LogP20.23
Rot. Bonds10

About 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

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 (PubChem CID 102141647) has the molecular formula C64H66S2Si2 and a molecular weight of 955.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID102141647
Molecular FormulaC64H66S2Si2
Molecular Weight955.54 g/mol
Exact Mass954.41
IUPAC Name2-[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
SMILESCC(C)[Si](C#Cc1c2ccc(-c3ccc(-c4ccc5ccccc5c4)s3)cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2ccc(-c3ccc(-c4ccc5ccccc5c4)s3)cc12)(C(C)C)C(C)C
InChIInChI=1S/C64H66S2Si2/c1-41(2)67(42(3)4,43(5)6)35-33-57-55-27-25-54(64-32-30-62(66-64)52-24-22-48-18-14-16-20-50(48)38-52)40-60(55)58(34-36-68(44(7)8,45(9)10)46(11)12)56-28-26-53(39-59(56)57)63-31-29-61(65-63)51-23-21-47-17-13-15-19-49(47)37-51/h13-32,37-46H,1-12H3
InChIKeyWWMXYEBJUNDEGH-UHFFFAOYSA-N
XLogP20.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.54
LogP ≤ 520.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2,6-bis(5-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 87430763
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
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
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
2,5-bis[9,10-bis[2-tri(propan-2-yl)silylethynyl]anthracen-2-yl]terephthalaldehyde
CID 138984209
2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102336484
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[Si](C#Cc1c2ccc(-c3ccc(-c4ccc5ccccc5c4)s3)cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2ccc(-c3ccc(-c4ccc5ccccc5c4)s3)cc12)(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is WWMXYEBJUNDEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66S2Si2/c1-41(2)67(42(3)4,43(5)6)35-33-57-55-27-25-54(64-32-30-62(66-64)52-24-22-48-18-14-16-20-50(48)38-52)40-60(55)58(34-36-68(44(7)8,45(9)10)46(11)12)56-28-26-53(39-59(56)57)63-31-29-61(65-63)51-23-21-47-17-13-15-19-49(47)37-51/h13-32,37-46H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 955.54 g/mol, XLogP of 20.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102141647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).