1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine

C40H46Br2N2 — CID 135002312

IUPAC1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C(\C#Cc1ccc(C#C/C(=N\C(C)(C)CC(C)(C)C)c2ccccc2Br)cc1)c1ccccc1Br
InChIInChI=1S/C40H46Br2N2/c1-37(2,3)27-39(7,8)43-35(31-15-11-13-17-33(31)41)25-23-29-19-21-30(22-20-29)24-26-36(32-16-12-14-18-34(32)42)44-40(9,10)28-38(4,5)6/h11-22H,27-28H2,1-10H3/b43-35+,44-36+
InChIKeyGLSLLELAHQSMOM-XXMFJUJNSA-N
MW714.63 g/mol
LogP11.32
Rot. Bonds6

About 1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine

1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine (PubChem CID 135002312) has the molecular formula C40H46Br2N2 and a molecular weight of 714.63 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
PubChem CID135002312
Molecular FormulaC40H46Br2N2
Molecular Weight714.63 g/mol
Exact Mass712.20
IUPAC Name1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
SMILESCC(C)(C)CC(C)(C)/N=C(\C#Cc1ccc(C#C/C(=N\C(C)(C)CC(C)(C)C)c2ccccc2Br)cc1)c1ccccc1Br
InChIInChI=1S/C40H46Br2N2/c1-37(2,3)27-39(7,8)43-35(31-15-11-13-17-33(31)41)25-23-29-19-21-30(22-20-29)24-26-36(32-16-12-14-18-34(32)42)44-40(9,10)28-38(4,5)6/h11-22H,27-28H2,1-10H3/b43-35+,44-36+
InChIKeyGLSLLELAHQSMOM-XXMFJUJNSA-N
XLogP11.32
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.63
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002310
1-(2-bromophenyl)-3,3-dimethylbutan-1-one
CID 71135058
1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896266
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
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N'-[(Z)-[amino-(2-bromophenyl)methylidene]amino]-2-bromobenzenecarboximidamide
CID 145320923
1-bromo-2-[3-[2-(2-bromophenyl)prop-2-enoxy]prop-1-en-2-yl]benzene
CID 66684676
1-(2-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 43413563
1-(2-bromophenyl)-2-(2-methylbutan-2-yloxy)ethanone
CID 43800571
1-(2-bromophenyl)-2-(2-methylsulfanylphenoxy)ethanone
CID 63649687
1-(2-bromophenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]ethanone
CID 79390464
(2R)-2-(2-bromophenyl)-4-phenylbut-3-yn-2-ol
CID 11289604

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The IUPAC name of 1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine (CID 135002312) is 1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine.
What is the SMILES notation for 1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The canonical SMILES for 1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine is CC(C)(C)CC(C)(C)/N=C(\C#Cc1ccc(C#C/C(=N\C(C)(C)CC(C)(C)C)c2ccccc2Br)cc1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
The InChIKey is GLSLLELAHQSMOM-XXMFJUJNSA-N. The full InChI is InChI=1S/C40H46Br2N2/c1-37(2,3)27-39(7,8)43-35(31-15-11-13-17-33(31)41)25-23-29-19-21-30(22-20-29)24-26-36(32-16-12-14-18-34(32)42)44-40(9,10)28-38(4,5)6/h11-22H,27-28H2,1-10H3/b43-35+,44-36+.
What are the key properties of 1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine?
1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine has a molecular weight of 714.63 g/mol, XLogP of 11.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[4-[3-(2-bromophenyl)-3-(2,4,4-trimethylpentan-2-ylimino)prop-1-ynyl]phenyl]-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine is sourced from PubChem (CID 135002312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).