5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one

C42H27BFN2O2+ — CID 154692893

IUPAC5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one
SMILESO=c1ccc2c(C3=C4C(c5ccccc5)=CC(c5ccccc5)=[N+]4B(F)n4c(-c5ccccc5)cc(-c5ccccc5)c43)cccc2o1
InChIInChI=1S/C42H27BFN2O2/c44-43-45-36(30-18-9-3-10-19-30)26-34(28-14-5-1-6-15-28)41(45)40(33-22-13-23-38-32(33)24-25-39(47)48-38)42-35(29-16-7-2-8-17-29)27-37(46(42)43)31-20-11-4-12-21-31/h1-27H/q+1
InChIKeyVJNKDWKBGNPGCX-UHFFFAOYSA-N
MW621.50 g/mol
LogP9.10
Rot. Bonds5

About 5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one

5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one (PubChem CID 154692893) has the molecular formula C42H27BFN2O2+ and a molecular weight of 621.50 g/mol. Its IUPAC name is 5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one.

Molecular Properties

Compound Name5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one
PubChem CID154692893
Molecular FormulaC42H27BFN2O2+
Molecular Weight621.50 g/mol
Exact Mass621.21
IUPAC Name5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one
SMILESO=c1ccc2c(C3=C4C(c5ccccc5)=CC(c5ccccc5)=[N+]4B(F)n4c(-c5ccccc5)cc(-c5ccccc5)c43)cccc2o1
InChIInChI=1S/C42H27BFN2O2/c44-43-45-36(30-18-9-3-10-19-30)26-34(28-14-5-1-6-15-28)41(45)40(33-22-13-23-38-32(33)24-25-39(47)48-38)42-35(29-16-7-2-8-17-29)27-37(46(42)43)31-20-11-4-12-21-31/h1-27H/q+1
InChIKeyVJNKDWKBGNPGCX-UHFFFAOYSA-N
XLogP9.10
TPSA38.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.50
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one with MolForge

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Related Compounds

4,6,10,12-tetrakis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-2-fluoro-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145366105
2-fluoro-8-(2-methoxyphenyl)-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 174069981
2-fluoro-8-phenyl-4,6,10,12-tetrakis(2-phenylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 176876935
5-phenylchromen-2-one
CID 90255348
5-hydroxychromen-2-one
CID 5318179
4-(4-hydroxyphenyl)chromen-2-one
CID 87209427
4-(5-phenylthiophen-2-yl)chromen-2-one
CID 135259683
4-[3-(bromomethyl)phenyl]chromen-2-one
CID 174877347
9-[2-(4-dibenzofuran-3-ylphenyl)phenyl]-1-phenylcarbazole
CID 166037266
7-[4-(3-carbazol-9-ylphenyl)phenyl]-6-phenyl-[1]benzofuro[2,3-b]indole
CID 165168843
7-(2-bromoethylsulfanyl)-4-phenylchromen-2-one
CID 71530209
8-(4-chlorophenyl)-10-phenylpyrano[3,2-f]quinolin-3-one
CID 102129300

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one?
The IUPAC name of 5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one (CID 154692893) is 5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one.
What is the SMILES notation for 5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one?
The canonical SMILES for 5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one is O=c1ccc2c(C3=C4C(c5ccccc5)=CC(c5ccccc5)=[N+]4B(F)n4c(-c5ccccc5)cc(-c5ccccc5)c43)cccc2o1.
What is the InChIKey of 5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one?
The InChIKey is VJNKDWKBGNPGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BFN2O2/c44-43-45-36(30-18-9-3-10-19-30)26-34(28-14-5-1-6-15-28)41(45)40(33-22-13-23-38-32(33)24-25-39(47)48-38)42-35(29-16-7-2-8-17-29)27-37(46(42)43)31-20-11-4-12-21-31/h1-27H/q+1.
What are the key properties of 5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one?
5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one has a molecular weight of 621.50 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)chromen-2-one is sourced from PubChem (CID 154692893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).