cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane

C46H54Si2 — CID 58202756

IUPACcyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C2CCC2)c2cc3ccccc3cc12)(C(C)C)C1CCC1
InChIInChI=1S/C46H54Si2/c1-31(2)47(32(3)4,39-19-13-20-39)25-23-41-43-27-35-15-9-11-17-37(35)29-45(43)42(46-30-38-18-12-10-16-36(38)28-44(41)46)24-26-48(33(5)6,34(7)8)40-21-14-22-40/h9-12,15-18,27-34,39-40H,13-14,19-22H2,1-8H3
InChIKeyPTFFCXSTFQSVDX-UHFFFAOYSA-N
MW663.11 g/mol
LogP13.73
Rot. Bonds6

About cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane

cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane (PubChem CID 58202756) has the molecular formula C46H54Si2 and a molecular weight of 663.11 g/mol. Its IUPAC name is cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane.

Molecular Properties

Compound Namecyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
PubChem CID58202756
Molecular FormulaC46H54Si2
Molecular Weight663.11 g/mol
Exact Mass662.38
IUPAC Namecyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C2CCC2)c2cc3ccccc3cc12)(C(C)C)C1CCC1
InChIInChI=1S/C46H54Si2/c1-31(2)47(32(3)4,39-19-13-20-39)25-23-41-43-27-35-15-9-11-17-37(35)29-45(43)42(46-30-38-18-12-10-16-36(38)28-44(41)46)24-26-48(33(5)6,34(7)8)40-21-14-22-40/h9-12,15-18,27-34,39-40H,13-14,19-22H2,1-8H3
InChIKeyPTFFCXSTFQSVDX-UHFFFAOYSA-N
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 513.73
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

9,10-Bis(phenylethynyl)anthracene
CID 82338
5,12-Bis(phenethynyl)naphthacene
CID 87816
9,10-Di(trimethylsilylethynyl)anthracene
CID 4176729
6,13-Bis(trimethylsilylethynyl)pentacene
CID 15530603
6,13-Bis(triisopropylsilylethynyl)pentacene
CID 15530606
9,10-Bis[(triisopropylsilyl)ethynyl]anthracene
CID 71310996
2-Ethyl-9,10-bis(phenylethynyl)anthracene
CID 323129
9-(Pentamethyldisilanyl)anthracene
CID 71327443
Hexakis((4-hexylphenyl)ethynyl)benzene
CID 145573
2,3,9,10-Tetrakis(trimethylsilyl)pentacene
CID 86031741
Tri(propan-2-yl)-[2-[2-(trifluoromethyl)-13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
CID 139042993
1,2-Di(anthracen-9-yl)ethyne
CID 4607149

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The IUPAC name of cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane (CID 58202756) is cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane.
What is the SMILES notation for cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The canonical SMILES for cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C(C)C)(C(C)C)C2CCC2)c2cc3ccccc3cc12)(C(C)C)C1CCC1.
What is the InChIKey of cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The InChIKey is PTFFCXSTFQSVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54Si2/c1-31(2)47(32(3)4,39-19-13-20-39)25-23-41-43-27-35-15-9-11-17-37(35)29-45(43)42(46-30-38-18-12-10-16-36(38)28-44(41)46)24-26-48(33(5)6,34(7)8)40-21-14-22-40/h9-12,15-18,27-34,39-40H,13-14,19-22H2,1-8H3.
What are the key properties of cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane has a molecular weight of 663.11 g/mol, XLogP of 13.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[2-[13-[2-[cyclobutyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane is sourced from PubChem (CID 58202756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).