benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium

C48H35BO4P- — CID 18407742

IUPACbenzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium
SMILES[O-]B([O-])Oc1cccc2ccc3cc4ccccc4cc3c12.c1ccc(Oc2ccccc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H24OP.C18H11BO3/c1-5-15-25(16-6-1)31-29-23-13-14-24-30(29)32(26-17-7-2-8-18-26,27-19-9-3-10-20-27)28-21-11-4-12-22-28;20-19(21)22-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h1-24H;1-11H/q+1;-2
InChIKeyBJFAGCHDQRMJTQ-UHFFFAOYSA-N
MW717.59 g/mol
LogP8.33
Rot. Bonds8

About benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium

benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium (PubChem CID 18407742) has the molecular formula C48H35BO4P- and a molecular weight of 717.59 g/mol. Its IUPAC name is benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium.

Molecular Properties

Compound Namebenzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium
PubChem CID18407742
Molecular FormulaC48H35BO4P-
Molecular Weight717.59 g/mol
Exact Mass717.24
IUPAC Namebenzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium
SMILES[O-]B([O-])Oc1cccc2ccc3cc4ccccc4cc3c12.c1ccc(Oc2ccccc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H24OP.C18H11BO3/c1-5-15-25(16-6-1)31-29-23-13-14-24-30(29)32(26-17-7-2-8-18-26,27-19-9-3-10-20-27)28-21-11-4-12-22-28;20-19(21)22-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h1-24H;1-11H/q+1;-2
InChIKeyBJFAGCHDQRMJTQ-UHFFFAOYSA-N
XLogP8.33
TPSA64.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.59
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzo[a]anthracen-1-yloxy(phenoxy)borinic acid
CID 23019718
boric acid;(2-phenoxyphenyl)-triphenylphosphanium;tetraphenylphosphanium
CID 175447318
benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium)
CID 22666779
dilithium;benzo[a]anthracen-4-yloxy(dioxido)borane
CID 177268309
ethanolate;(2-phenoxyphenyl)-triphenylphosphanium
CID 18356110
(2-phenoxyphenyl)-triphenylphosphanium;tetraphenylboranuide
CID 87661326
1-propoxybenzo[a]anthracene
CID 172691027
5-phenoxynaphthalen-2-amine
CID 138739792
5-benzo[a]anthracen-1-yloxy-1H-indole
CID 175235932
benzo[a]anthracen-1-ol;methane
CID 88728153
[2-(8-methoxynaphthalen-1-yl)phenyl]-triphenylphosphanium
CID 156571682
benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium
CID 87289195

Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium?
The IUPAC name of benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium (CID 18407742) is benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium.
What is the SMILES notation for benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium?
The canonical SMILES for benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium is [O-]B([O-])Oc1cccc2ccc3cc4ccccc4cc3c12.c1ccc(Oc2ccccc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium?
The InChIKey is BJFAGCHDQRMJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24OP.C18H11BO3/c1-5-15-25(16-6-1)31-29-23-13-14-24-30(29)32(26-17-7-2-8-18-26,27-19-9-3-10-20-27)28-21-11-4-12-22-28;20-19(21)22-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h1-24H;1-11H/q+1;-2.
What are the key properties of benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium?
benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium has a molecular weight of 717.59 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracen-1-yloxy(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium is sourced from PubChem (CID 18407742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).