3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane

C51H55F13O2Si2 — CID 87106099

IUPAC3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CCCOC(F)(C(F)(F)F)C(F)(F)F)(C(C)C)C(C)C)c2cc3ccccc3cc12)(CCCOC(F)(C(C)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C51H55F13O2Si2/c1-32(2)67(33(3)4,24-14-22-65-47(54,46(9,52)53)49(56,57)58)26-20-40-42-28-36-16-10-12-18-38(36)30-44(42)41(45-31-39-19-13-11-17-37(39)29-43(40)45)21-27-68(34(5)6,35(7)8)25-15-23-66-48(55,50(59,60)61)51(62,63)64/h10-13,16-19,28-35H,14-15,22-25H2,1-9H3
InChIKeyLRGQTXVDKMDPBE-UHFFFAOYSA-N
MW1003.14 g/mol
LogP17.11
Rot. Bonds15

About 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane

3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane (PubChem CID 87106099) has the molecular formula C51H55F13O2Si2 and a molecular weight of 1003.14 g/mol. Its IUPAC name is 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane.

Molecular Properties

Compound Name3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
PubChem CID87106099
Molecular FormulaC51H55F13O2Si2
Molecular Weight1003.14 g/mol
Exact Mass1002.35
IUPAC Name3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CCCOC(F)(C(F)(F)F)C(F)(F)F)(C(C)C)C(C)C)c2cc3ccccc3cc12)(CCCOC(F)(C(C)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C51H55F13O2Si2/c1-32(2)67(33(3)4,24-14-22-65-47(54,46(9,52)53)49(56,57)58)26-20-40-42-28-36-16-10-12-18-38(36)30-44(42)41(45-31-39-19-13-11-17-37(39)29-43(40)45)21-27-68(34(5)6,35(7)8)25-15-23-66-48(55,50(59,60)61)51(62,63)64/h10-13,16-19,28-35H,14-15,22-25H2,1-9H3
InChIKeyLRGQTXVDKMDPBE-UHFFFAOYSA-N
XLogP17.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.14
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The IUPAC name of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane (CID 87106099) is 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane.
What is the SMILES notation for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The canonical SMILES for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CCCOC(F)(C(F)(F)F)C(F)(F)F)(C(C)C)C(C)C)c2cc3ccccc3cc12)(CCCOC(F)(C(C)(F)F)C(F)(F)F)C(C)C.
What is the InChIKey of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
The InChIKey is LRGQTXVDKMDPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55F13O2Si2/c1-32(2)67(33(3)4,24-14-22-65-47(54,46(9,52)53)49(56,57)58)26-20-40-42-28-36-16-10-12-18-38(36)30-44(42)41(45-31-39-19-13-11-17-37(39)29-43(40)45)21-27-68(34(5)6,35(7)8)25-15-23-66-48(55,50(59,60)61)51(62,63)64/h10-13,16-19,28-35H,14-15,22-25H2,1-9H3.
What are the key properties of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane?
3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane has a molecular weight of 1003.14 g/mol, XLogP of 17.11, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propyl-[2-[13-[2-[3-(1,1,1,2,3,3-hexafluorobutan-2-yloxy)propyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane is sourced from PubChem (CID 87106099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).