but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane

C46H54Si2 — CID 90737082

IUPACbut-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
SMILESCCC=C[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C=CCC)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C46H54Si2/c1-11-13-25-47(33(3)4,34(5)6)27-23-41-43-29-37-19-15-17-21-39(37)31-45(43)42(24-28-48(35(7)8,36(9)10)26-14-12-2)46-32-40-22-18-16-20-38(40)30-44(41)46/h13-22,25-26,29-36H,11-12H2,1-10H3
InChIKeyPQUYECCEYLQPBB-UHFFFAOYSA-N
MW663.11 g/mol
LogP13.63
Rot. Bonds8

About but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane

but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane (PubChem CID 90737082) has the molecular formula C46H54Si2 and a molecular weight of 663.11 g/mol. Its IUPAC name is but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane.

Molecular Properties

Compound Namebut-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
PubChem CID90737082
Molecular FormulaC46H54Si2
Molecular Weight663.11 g/mol
Exact Mass662.38
IUPAC Namebut-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
SMILESCCC=C[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C=CCC)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C46H54Si2/c1-11-13-25-47(33(3)4,34(5)6)27-23-41-43-29-37-19-15-17-21-39(37)31-45(43)42(24-28-48(35(7)8,36(9)10)26-14-12-2)46-32-40-22-18-16-20-38(40)30-44(41)46/h13-22,25-26,29-36H,11-12H2,1-10H3
InChIKeyPQUYECCEYLQPBB-UHFFFAOYSA-N
XLogP13.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 513.63
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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Frequently Asked Questions

What is the IUPAC name of but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The IUPAC name of but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane (CID 90737082) is but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane.
What is the SMILES notation for but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The canonical SMILES for but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane is CCC=C[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](C=CCC)(C(C)C)C(C)C)c2cc3ccccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The InChIKey is PQUYECCEYLQPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54Si2/c1-11-13-25-47(33(3)4,34(5)6)27-23-41-43-29-37-19-15-17-21-39(37)31-45(43)42(24-28-48(35(7)8,36(9)10)26-14-12-2)46-32-40-22-18-16-20-38(40)30-44(41)46/h13-22,25-26,29-36H,11-12H2,1-10H3.
What are the key properties of but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
but-1-enyl-[2-[13-[2-[but-1-enyl-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 13.63, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-enyl-[2-[13-[2-[but-1-enyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane is sourced from PubChem (CID 90737082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).