[3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate

C84H59BF6O5P2 — CID 139734214

IUPAC[3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12)(c1ccccc1)(c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12)c1ccccc1
InChIInChI=1S/C84H59BF6O5P2/c86-83(87,88)68-53-69(84(89,90)91)55-70(54-68)94-85(95-97(71-37-11-3-12-38-71,72-39-13-4-14-40-72,56-79(92)58-27-7-1-8-28-58)81-75-45-25-23-35-64(75)49-66-47-60-31-19-21-33-62(60)51-77(66)81)96-98(73-41-15-5-16-42-73,74-43-17-6-18-44-74,57-80(93)59-29-9-2-10-30-59)82-76-46-26-24-36-65(76)50-67-48-61-32-20-22-34-63(61)52-78(67)82/h1-55H,56-57H2
InChIKeySVLOZKRTUTUKCG-UHFFFAOYSA-N
MW1335.14 g/mol
LogP19.70
Rot. Bonds18

About [3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate

[3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate (PubChem CID 139734214) has the molecular formula C84H59BF6O5P2 and a molecular weight of 1335.14 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate
PubChem CID139734214
Molecular FormulaC84H59BF6O5P2
Molecular Weight1335.14 g/mol
Exact Mass1334.38
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate
SMILESO=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12)(c1ccccc1)(c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12)c1ccccc1
InChIInChI=1S/C84H59BF6O5P2/c86-83(87,88)68-53-69(84(89,90)91)55-70(54-68)94-85(95-97(71-37-11-3-12-38-71,72-39-13-4-14-40-72,56-79(92)58-27-7-1-8-28-58)81-75-45-25-23-35-64(75)49-66-47-60-31-19-21-33-62(60)51-77(66)81)96-98(73-41-15-5-16-42-73,74-43-17-6-18-44-74,57-80(93)59-29-9-2-10-30-59)82-76-46-26-24-36-65(76)50-67-48-61-32-20-22-34-63(61)52-78(67)82/h1-55H,56-57H2
InChIKeySVLOZKRTUTUKCG-UHFFFAOYSA-N
XLogP19.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.14
LogP ≤ 519.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate (CID 139734214) is [3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate is O=C(CP(OB(Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OP(CC(=O)c1ccccc1)(c1ccccc1)(c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12)(c1ccccc1)(c1ccccc1)c1c2ccccc2cc2cc3ccccc3cc12)c1ccccc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate?
The InChIKey is SVLOZKRTUTUKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H59BF6O5P2/c86-83(87,88)68-53-69(84(89,90)91)55-70(54-68)94-85(95-97(71-37-11-3-12-38-71,72-39-13-4-14-40-72,56-79(92)58-27-7-1-8-28-58)81-75-45-25-23-35-64(75)49-66-47-60-31-19-21-33-62(60)51-77(66)81)96-98(73-41-15-5-16-42-73,74-43-17-6-18-44-74,57-80(93)59-29-9-2-10-30-59)82-76-46-26-24-36-65(76)50-67-48-61-32-20-22-34-63(61)52-78(67)82/h1-55H,56-57H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate?
[3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate has a molecular weight of 1335.14 g/mol, XLogP of 19.70, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] bis(phenacyl-diphenyl-tetracen-5-yl-λ5-phosphanyl) borate is sourced from PubChem (CID 139734214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).