(3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine

C27H20BrNOSe — CID 139193450

IUPAC(3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine
SMILESBrc1ccc([C@]2(C[Se]c3ccccc3)O/C(=N\c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C27H20BrNOSe/c28-21-17-15-20(16-18-21)27(19-31-23-11-5-2-6-12-23)25-14-8-7-13-24(25)26(30-27)29-22-9-3-1-4-10-22/h1-18H,19H2/b29-26-/t27-/m0/s1
InChIKeyYQFHTECEIOFBET-JRLTXDRESA-N
MW533.33 g/mol
LogP6.25
Rot. Bonds5

About (3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine

(3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine (PubChem CID 139193450) has the molecular formula C27H20BrNOSe and a molecular weight of 533.33 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine
PubChem CID139193450
Molecular FormulaC27H20BrNOSe
Molecular Weight533.33 g/mol
Exact Mass532.99
IUPAC Name(3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine
SMILESBrc1ccc([C@]2(C[Se]c3ccccc3)O/C(=N\c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C27H20BrNOSe/c28-21-17-15-20(16-18-21)27(19-31-23-11-5-2-6-12-23)25-14-8-7-13-24(25)26(30-27)29-22-9-3-1-4-10-22/h1-18H,19H2/b29-26-/t27-/m0/s1
InChIKeyYQFHTECEIOFBET-JRLTXDRESA-N
XLogP6.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.33
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one
CID 132514689
3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine
CID 135003588
1-bromo-4-(phenylselanylmethyl)benzene
CID 12681929
5-(4-bromophenyl)-2,2-difluoro-N-phenylfuran-3-imine
CID 53388125
5,5-bis(4-bromophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 170585331
3-ethyl-N,3-diphenyl-2-benzothiophen-1-imine
CID 102475824
5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306975
(1R,3R)-1-(4-bromophenyl)-3-(fluoromethyl)-3-(4-methoxyphenyl)-1H-2-benzofuran
CID 154713773
3-(nitromethyl)-3-phenyl-2-benzofuran-1-one
CID 177465354
1-(4-bromophenyl)-9,9-diphenylfluorene
CID 172845574
1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane
CID 134223965
9-phenyl-9-(9-phenylfluoren-9-yl)peroxyfluorene
CID 5257445

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine?
The IUPAC name of (3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine (CID 139193450) is (3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine?
The canonical SMILES for (3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine is Brc1ccc([C@]2(C[Se]c3ccccc3)O/C(=N\c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine?
The InChIKey is YQFHTECEIOFBET-JRLTXDRESA-N. The full InChI is InChI=1S/C27H20BrNOSe/c28-21-17-15-20(16-18-21)27(19-31-23-11-5-2-6-12-23)25-14-8-7-13-24(25)26(30-27)29-22-9-3-1-4-10-22/h1-18H,19H2/b29-26-/t27-/m0/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine?
(3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine has a molecular weight of 533.33 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine is sourced from PubChem (CID 139193450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).