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

C54H73BrSi2 — CID 138393429

IUPAC2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane
SMILESCCCCCCCC[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CCCCCCCC)(C(C)C)C(C)C)c2cc3cc(Br)ccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C54H73BrSi2/c1-11-13-15-17-19-23-31-56(40(3)4,41(5)6)33-29-49-51-36-44-25-21-22-26-45(44)37-52(51)50(54-39-47-35-48(55)28-27-46(47)38-53(49)54)30-34-57(42(7)8,43(9)10)32-24-20-18-16-14-12-2/h21-22,25-28,35-43H,11-20,23-24,31-32H2,1-10H3
InChIKeyXEQCSHHWFLYUJB-UHFFFAOYSA-N
MW858.25 g/mol
LogP18.10
Rot. Bonds18

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

2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane (PubChem CID 138393429) has the molecular formula C54H73BrSi2 and a molecular weight of 858.25 g/mol. Its IUPAC name is 2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane.

Molecular Properties

Compound Name2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane
PubChem CID138393429
Molecular FormulaC54H73BrSi2
Molecular Weight858.25 g/mol
Exact Mass856.44
IUPAC Name2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane
SMILESCCCCCCCC[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CCCCCCCC)(C(C)C)C(C)C)c2cc3cc(Br)ccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C54H73BrSi2/c1-11-13-15-17-19-23-31-56(40(3)4,41(5)6)33-29-49-51-36-44-25-21-22-26-45(44)37-52(51)50(54-39-47-35-48(55)28-27-46(47)38-53(49)54)30-34-57(42(7)8,43(9)10)32-24-20-18-16-14-12-2/h21-22,25-28,35-43H,11-20,23-24,31-32H2,1-10H3
InChIKeyXEQCSHHWFLYUJB-UHFFFAOYSA-N
XLogP18.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.25
LogP ≤ 518.10
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 2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Bromobenzo(a)pyrene
CID 30545
2-Bromotriphenylene
CID 18381174
10,10'-Dibromo-9,9'-bianthracene
CID 15195999
6,13-Bis(trimethylsilylethynyl)pentacene
CID 15530603
6,13-Bis(triisopropylsilylethynyl)pentacene
CID 15530606
9-(4-Bromophenyl)-10-phenylphenanthrene
CID 53259689
9-Bromo-10-(naphthalen-2-yl)anthracene
CID 16116263
2-Bromobenzo[c]phenanthrene
CID 1712397
AR-M 1 3-Bromophenanthro(3,4-C)phenanthrene
CID 4379448
9-([1,1'-Biphenyl]-4-yl)-10-bromoanthracene
CID 21076372
9-([1,1':3',1''-Terphenyl]-5'-yl)-10-bromoanthracene
CID 23067325
9-(3-Bromophenyl)-10-(naphthalen-2-yl)anthracene
CID 57548957

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane?
The IUPAC name of 2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane (CID 138393429) is 2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane.
What is the SMILES notation for 2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane?
The canonical SMILES for 2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane is CCCCCCCC[Si](C#Cc1c2cc3ccccc3cc2c(C#C[Si](CCCCCCCC)(C(C)C)C(C)C)c2cc3cc(Br)ccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane?
The InChIKey is XEQCSHHWFLYUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H73BrSi2/c1-11-13-15-17-19-23-31-56(40(3)4,41(5)6)33-29-49-51-36-44-25-21-22-26-45(44)37-52(51)50(54-39-47-35-48(55)28-27-46(47)38-53(49)54)30-34-57(42(7)8,43(9)10)32-24-20-18-16-14-12-2/h21-22,25-28,35-43H,11-20,23-24,31-32H2,1-10H3.
What are the key properties of 2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane?
2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane has a molecular weight of 858.25 g/mol, XLogP of 18.10, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-13-[2-[octyl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl-octyl-di(propan-2-yl)silane is sourced from PubChem (CID 138393429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).