N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine

C29H27BF2N2O — CID 58291315

IUPACN,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
SMILESCCN(CC)c1ccc2c(c1)O[B-](F)(F)[N+](c1ccc(-c3ccc(-c4ccccc4)cc3)cc1)=C2
InChIInChI=1S/C29H27BF2N2O/c1-3-33(4-2)28-19-16-26-21-34(30(31,32)35-29(26)20-28)27-17-14-25(15-18-27)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-21H,3-4H2,1-2H3
InChIKeyIHOGYGPXEIWAMY-UHFFFAOYSA-N
MW468.36 g/mol
LogP7.40
Rot. Bonds6

About N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine

N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine (PubChem CID 58291315) has the molecular formula C29H27BF2N2O and a molecular weight of 468.36 g/mol. Its IUPAC name is N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine.

Molecular Properties

Compound NameN,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
PubChem CID58291315
Molecular FormulaC29H27BF2N2O
Molecular Weight468.36 g/mol
Exact Mass468.22
IUPAC NameN,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
SMILESCCN(CC)c1ccc2c(c1)O[B-](F)(F)[N+](c1ccc(-c3ccc(-c4ccccc4)cc3)cc1)=C2
InChIInChI=1S/C29H27BF2N2O/c1-3-33(4-2)28-19-16-26-21-34(30(31,32)35-29(26)20-28)27-17-14-25(15-18-27)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-21H,3-4H2,1-2H3
InChIKeyIHOGYGPXEIWAMY-UHFFFAOYSA-N
XLogP7.40
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine with MolForge

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Related Compounds

N,N-diethyl-3,3-difluoro-4-(6-methyl-1,3-benzothiazol-2-yl)-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine
CID 58291325
(4S)-N,N-diethyl-4-methyl-2-phenylcyclobuten-1-amine
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7-(diethylamino)-1',4'-dimethylspiro[chromene-2,3'-quinoxaline]-2'-one
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3-[4-(diethylamino)phenyl]-4-phenylcyclobut-3-ene-1,2-dione
CID 134977150
N,N-diethyl-2H-chromen-7-amine
CID 10750672
[4-(diethylamino)phenyl]-phenylmethanone;phenyl-(4-phenylphenyl)methanone
CID 175454528
N,N-diethylaniline
CID 7061
N,N-diethylbenzo[d][1]benzoxepin-3-amine
CID 69313406
4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline
CID 177452620
1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine
CID 20761234
6-[4-(diethylamino)phenyl]-3,4-diphenylpyran-2-one
CID 71350905

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?
The IUPAC name of N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine (CID 58291315) is N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine.
What is the SMILES notation for N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?
The canonical SMILES for N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine is CCN(CC)c1ccc2c(c1)O[B-](F)(F)[N+](c1ccc(-c3ccc(-c4ccccc4)cc3)cc1)=C2.
What is the InChIKey of N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?
The InChIKey is IHOGYGPXEIWAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BF2N2O/c1-3-33(4-2)28-19-16-26-21-34(30(31,32)35-29(26)20-28)27-17-14-25(15-18-27)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-21H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine?
N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine has a molecular weight of 468.36 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,3-difluoro-4-[4-(4-phenylphenyl)phenyl]-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-9-amine is sourced from PubChem (CID 58291315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).