bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane

C64H70BFO6 — CID 88714386

IUPACbis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[o+]c(-c3ccc(CC)cc3)c2)cc1.CCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[o+]c(-c3ccc(CC)cc3)c2)cc1.[O-]B([O-])F
InChIInChI=1S/2C32H35O2.BFO2/c2*1-4-7-8-21-33-30-19-17-26(18-20-30)29-22-31(27-13-9-24(5-2)10-14-27)34-32(23-29)28-15-11-25(6-3)12-16-28;2-1(3)4/h2*9-20,22-23H,4-8,21H2,1-3H3;/q2*+1;-2
InChIKeyKYWMZUVULPQFJZ-UHFFFAOYSA-N
MW965.07 g/mol
LogP16.17
Rot. Bonds20

About bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane

bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane (PubChem CID 88714386) has the molecular formula C64H70BFO6 and a molecular weight of 965.07 g/mol. Its IUPAC name is bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane.

Molecular Properties

Compound Namebis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane
PubChem CID88714386
Molecular FormulaC64H70BFO6
Molecular Weight965.07 g/mol
Exact Mass964.52
IUPAC Namebis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[o+]c(-c3ccc(CC)cc3)c2)cc1.CCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[o+]c(-c3ccc(CC)cc3)c2)cc1.[O-]B([O-])F
InChIInChI=1S/2C32H35O2.BFO2/c2*1-4-7-8-21-33-30-19-17-26(18-20-30)29-22-31(27-13-9-24(5-2)10-14-27)34-32(23-29)28-15-11-25(6-3)12-16-28;2-1(3)4/h2*9-20,22-23H,4-8,21H2,1-3H3;/q2*+1;-2
InChIKeyKYWMZUVULPQFJZ-UHFFFAOYSA-N
XLogP16.17
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.07
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)thiopyrylium);fluoro(dioxido)borane
CID 88713731
2,4-bis(4-decoxyphenyl)-6-methylpyrylium
CID 4582686
4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium
CID 101029949
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2,6-bis(4-ethylphenyl)-4-phenylpyrylium
CID 3309250
2-methyl-4,6-bis(4-propoxyphenyl)pyrylium
CID 3092041
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612
1,4-dipentoxybenzene
CID 18314717
2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium
CID 135819073

Frequently Asked Questions

What is the IUPAC name of bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane?
The IUPAC name of bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane (CID 88714386) is bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane.
What is the SMILES notation for bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane?
The canonical SMILES for bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane is CCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[o+]c(-c3ccc(CC)cc3)c2)cc1.CCCCCOc1ccc(-c2cc(-c3ccc(CC)cc3)[o+]c(-c3ccc(CC)cc3)c2)cc1.[O-]B([O-])F.
What is the InChIKey of bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane?
The InChIKey is KYWMZUVULPQFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H35O2.BFO2/c2*1-4-7-8-21-33-30-19-17-26(18-20-30)29-22-31(27-13-9-24(5-2)10-14-27)34-32(23-29)28-15-11-25(6-3)12-16-28;2-1(3)4/h2*9-20,22-23H,4-8,21H2,1-3H3;/q2*+1;-2.
What are the key properties of bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane?
bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane has a molecular weight of 965.07 g/mol, XLogP of 16.17, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane is sourced from PubChem (CID 88714386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).