benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium)

C66H51BO2P2 — CID 22666779

IUPACbenzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium)
SMILES[O-]B([O-])c1cccc2ccc3cc4ccccc4cc3c12.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C18H11BO2/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;20-19(21)17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h2*1-20H;1-11H/q2*+1;-2
InChIKeyYYYAKURYMQYWTC-UHFFFAOYSA-N
MW948.89 g/mol
LogP10.17
Rot. Bonds9

About benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium)

benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium) (PubChem CID 22666779) has the molecular formula C66H51BO2P2 and a molecular weight of 948.89 g/mol. Its IUPAC name is benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium).

Molecular Properties

Compound Namebenzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium)
PubChem CID22666779
Molecular FormulaC66H51BO2P2
Molecular Weight948.89 g/mol
Exact Mass948.35
IUPAC Namebenzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium)
SMILES[O-]B([O-])c1cccc2ccc3cc4ccccc4cc3c12.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C18H11BO2/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;20-19(21)17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h2*1-20H;1-11H/q2*+1;-2
InChIKeyYYYAKURYMQYWTC-UHFFFAOYSA-N
XLogP10.17
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.89
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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(dioxido)borane;(2-phenoxyphenyl)-triphenylphosphanium
CID 18407742
pentaphene;perylene
CID 159419403
azane;benzo[a]anthracen-1-ol
CID 87178862
benzo[a]anthracen-1-ol;methane
CID 88728153
tris(naphthalen-2-yl(triphenyl)phosphanium);tribromide
CID 159751950
benzo[a]anthracen-1-yloxy(phenoxy)borinic acid
CID 23019718
hydrogen borate;bis(tetraphenylphosphanium)
CID 174383886
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
nonacyclo[23.5.2.02,15.04,13.06,11.016,29.019,28.022,27.026,30]dotriaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25,31-hexadecaene
CID 86253015
benzo[a]anthracene-1,2-dicarboxylic acid
CID 174918266
CID 87815916
CID 87815916

Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium)?
The IUPAC name of benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium) (CID 22666779) is benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium).
What is the SMILES notation for benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium)?
The canonical SMILES for benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium) is [O-]B([O-])c1cccc2ccc3cc4ccccc4cc3c12.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium)?
The InChIKey is YYYAKURYMQYWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20P.C18H11BO2/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;20-19(21)17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h2*1-20H;1-11H/q2*+1;-2.
What are the key properties of benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium)?
benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium) has a molecular weight of 948.89 g/mol, XLogP of 10.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracen-1-yl(dioxido)borane;bis(tetraphenylphosphanium) is sourced from PubChem (CID 22666779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).