N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide

C31H28BrNO — CID 10505862

IUPACN-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide
SMILESO=C(C(Br)c1ccccc1)N(Cc1ccccc1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C31H28BrNO/c32-30(28-9-5-2-6-10-28)31(34)33(22-26-7-3-1-4-8-26)29-21-25-16-15-23-11-13-24(14-12-23)17-19-27(29)20-18-25/h1-14,18,20-21,30H,15-17,19,22H2
InChIKeyINVSLILVPUILKP-UHFFFAOYSA-N
MW510.48 g/mol
LogP7.24
Rot. Bonds5

About N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide

N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide (PubChem CID 10505862) has the molecular formula C31H28BrNO and a molecular weight of 510.48 g/mol. Its IUPAC name is N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide
PubChem CID10505862
Molecular FormulaC31H28BrNO
Molecular Weight510.48 g/mol
Exact Mass509.14
IUPAC NameN-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide
SMILESO=C(C(Br)c1ccccc1)N(Cc1ccccc1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C31H28BrNO/c32-30(28-9-5-2-6-10-28)31(34)33(22-26-7-3-1-4-8-26)29-21-25-16-15-23-11-13-24(14-12-23)17-19-27(29)20-18-25/h1-14,18,20-21,30H,15-17,19,22H2
InChIKeyINVSLILVPUILKP-UHFFFAOYSA-N
XLogP7.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 10552718
N,2-dimethyl-3-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)propanamide
CID 10572045
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CID 22398871
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CID 10778914
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CID 93477428
methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate
CID 122222125
acetic acid;N-benzyl-2-hydroxy-N-methyl-2-phenylacetamide
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CID 82108939

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide?
The IUPAC name of N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide (CID 10505862) is N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide.
What is the SMILES notation for N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide?
The canonical SMILES for N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide is O=C(C(Br)c1ccccc1)N(Cc1ccccc1)c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide?
The InChIKey is INVSLILVPUILKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrNO/c32-30(28-9-5-2-6-10-28)31(34)33(22-26-7-3-1-4-8-26)29-21-25-16-15-23-11-13-24(14-12-23)17-19-27(29)20-18-25/h1-14,18,20-21,30H,15-17,19,22H2.
What are the key properties of N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide?
N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide has a molecular weight of 510.48 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-2-phenyl-N-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)acetamide is sourced from PubChem (CID 10505862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).