2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane

C47H41FSi — CID 102431283

IUPAC2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(-c2c3ccccc3c(F)c3ccccc23)c2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C47H41FSi/c1-29(2)49(30(3)4,31(5)6)24-23-36-41-25-32-15-7-9-17-34(32)27-43(41)46(44-28-35-18-10-8-16-33(35)26-42(36)44)45-37-19-11-13-21-39(37)47(48)40-22-14-12-20-38(40)45/h7-22,25-31H,1-6H3
InChIKeyKHHDVQSSPOXSSN-UHFFFAOYSA-N
MW652.93 g/mol
LogP13.98
Rot. Bonds4

About 2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane

2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 102431283) has the molecular formula C47H41FSi and a molecular weight of 652.93 g/mol. Its IUPAC name is 2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID102431283
Molecular FormulaC47H41FSi
Molecular Weight652.93 g/mol
Exact Mass652.30
IUPAC Name2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc3ccccc3cc2c(-c2c3ccccc3c(F)c3ccccc23)c2cc3ccccc3cc12)(C(C)C)C(C)C
InChIInChI=1S/C47H41FSi/c1-29(2)49(30(3)4,31(5)6)24-23-36-41-25-32-15-7-9-17-34(32)27-43(41)46(44-28-35-18-10-8-16-33(35)26-42(36)44)45-37-19-11-13-21-39(37)47(48)40-22-14-12-20-38(40)45/h7-22,25-31H,1-6H3
InChIKeyKHHDVQSSPOXSSN-UHFFFAOYSA-N
XLogP13.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 513.98
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

Rubrene
CID 68203
9,10-Bis(phenylethynyl)anthracene
CID 82338
1-(1-Propynyl)pyrene
CID 54377632
1,3,6,8-Tetraphenylpyrene
CID 256832
1,2,3,4-Tetraphenylnaphthalene
CID 69783
Dibenzo[a,rst]naphtho[8,1,2-cde]pentaphene
CID 136015
5,12-Bis(phenethynyl)naphthacene
CID 87816
7-Fluorobenzo(a)pyrene
CID 51336
10-Fluorobenzo(a)pyrene
CID 52859
9,10-Di(1-naphthyl)anthracene
CID 259845
6,13-Diphenylpentacene
CID 11201250
5-Fluoro-7,12-dimethylbenz[a]anthracene
CID 69927

Frequently Asked Questions

What is the IUPAC name of 2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane (CID 102431283) is 2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc3ccccc3cc2c(-c2c3ccccc3c(F)c3ccccc23)c2cc3ccccc3cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is KHHDVQSSPOXSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41FSi/c1-29(2)49(30(3)4,31(5)6)24-23-36-41-25-32-15-7-9-17-34(32)27-43(41)46(44-28-35-18-10-8-16-33(35)26-42(36)44)45-37-19-11-13-21-39(37)47(48)40-22-14-12-20-38(40)45/h7-22,25-31H,1-6H3.
What are the key properties of 2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane?
2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 652.93 g/mol, XLogP of 13.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(10-fluoroanthracen-9-yl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 102431283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).