2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium

C50H55O5+ — CID 135819073

IUPAC2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium
SMILESCCCCCOc1ccc(C2=C/C(=C\c3cc(-c4ccc(OCCCCC)cc4)[o+]c(-c4ccc(OCCCCC)cc4)c3)C=C(c3ccccc3)O2)cc1
InChIInChI=1S/C50H55O5/c1-4-7-13-30-51-44-24-18-41(19-25-44)48-35-38(34-47(54-48)40-16-11-10-12-17-40)33-39-36-49(42-20-26-45(27-21-42)52-31-14-8-5-2)55-50(37-39)43-22-28-46(29-23-43)53-32-15-9-6-3/h10-12,16-29,33-37H,4-9,13-15,30-32H2,1-3H3/q+1
InChIKeyURPUNCSTSSGMNG-UHFFFAOYSA-N
MW735.99 g/mol
LogP14.10
Rot. Bonds20

About 2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium

2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium (PubChem CID 135819073) has the molecular formula C50H55O5+ and a molecular weight of 735.99 g/mol. Its IUPAC name is 2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium.

Molecular Properties

Compound Name2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium
PubChem CID135819073
Molecular FormulaC50H55O5+
Molecular Weight735.99 g/mol
Exact Mass735.40
IUPAC Name2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium
SMILESCCCCCOc1ccc(C2=C/C(=C\c3cc(-c4ccc(OCCCCC)cc4)[o+]c(-c4ccc(OCCCCC)cc4)c3)C=C(c3ccccc3)O2)cc1
InChIInChI=1S/C50H55O5/c1-4-7-13-30-51-44-24-18-41(19-25-44)48-35-38(34-47(54-48)40-16-11-10-12-17-40)33-39-36-49(42-20-26-45(27-21-42)52-31-14-8-5-2)55-50(37-39)43-22-28-46(29-23-43)53-32-15-9-6-3/h10-12,16-29,33-37H,4-9,13-15,30-32H2,1-3H3/q+1
InChIKeyURPUNCSTSSGMNG-UHFFFAOYSA-N
XLogP14.10
TPSA48.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.99
LogP ≤ 514.10
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'}

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Related Compounds

1-pentoxy-4-phenylbenzene
CID 7021155
(3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 2277451
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane
CID 88714386
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
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
pentoxybenzene;undecane
CID 174778179
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium?
The IUPAC name of 2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium (CID 135819073) is 2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium.
What is the SMILES notation for 2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium?
The canonical SMILES for 2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium is CCCCCOc1ccc(C2=C/C(=C\c3cc(-c4ccc(OCCCCC)cc4)[o+]c(-c4ccc(OCCCCC)cc4)c3)C=C(c3ccccc3)O2)cc1.
What is the InChIKey of 2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium?
The InChIKey is URPUNCSTSSGMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55O5/c1-4-7-13-30-51-44-24-18-41(19-25-44)48-35-38(34-47(54-48)40-16-11-10-12-17-40)33-39-36-49(42-20-26-45(27-21-42)52-31-14-8-5-2)55-50(37-39)43-22-28-46(29-23-43)53-32-15-9-6-3/h10-12,16-29,33-37H,4-9,13-15,30-32H2,1-3H3/q+1.
What are the key properties of 2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium?
2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium has a molecular weight of 735.99 g/mol, XLogP of 14.10, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium is sourced from PubChem (CID 135819073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).