1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene

C29H22Br2I- — CID 159508777

IUPAC1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene
SMILESBrc1ccc(C#Cc2ccccc2)cc1.Brc1ccc(I)cc1.C#Cc1ccccc1.[CH3-]
InChIInChI=1S/C14H9Br.C8H6.C6H4BrI.CH3/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;1-2-8-6-4-3-5-7-8;7-5-1-3-6(8)4-2-5;/h1-5,8-11H;1,3-7H;1-4H;1H3/q;;;-1
InChIKeyMAIJUPRLCXHOPC-UHFFFAOYSA-N
MW657.21 g/mol
LogP9.02
Rot. Bonds

About 1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene

1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene (PubChem CID 159508777) has the molecular formula C29H22Br2I- and a molecular weight of 657.21 g/mol. Its IUPAC name is 1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene.

Molecular Properties

Compound Name1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene
PubChem CID159508777
Molecular FormulaC29H22Br2I-
Molecular Weight657.21 g/mol
Exact Mass654.91
IUPAC Name1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene
SMILESBrc1ccc(C#Cc2ccccc2)cc1.Brc1ccc(I)cc1.C#Cc1ccccc1.[CH3-]
InChIInChI=1S/C14H9Br.C8H6.C6H4BrI.CH3/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;1-2-8-6-4-3-5-7-8;7-5-1-3-6(8)4-2-5;/h1-5,8-11H;1,3-7H;1-4H;1H3/q;;;-1
InChIKeyMAIJUPRLCXHOPC-UHFFFAOYSA-N
XLogP9.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.21
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
CID 59747509
1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 158591615
(1,2-13C2)ethynylbenzene
CID 71309164
1-bromo-4-methoxybenzene;ethynylbenzene
CID 158646754
ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane
CID 158335292
tetrakis(1,4-bis(2-phenylethynyl)benzene);bromobenzene;1-ethynyl-4-(2-phenylethynyl)benzene;tris(1,3,5,7-tetramethyladamantane);1,3,5-trimethyl-7-phenyladamantane
CID 159002341
ethynylbenzene fluoride
CID 139243604
cobalt;ethynylbenzene
CID 174831642
ethynylbenzene;stibane
CID 175292724
1-bromo-4-(4-iodophenyl)benzene;1-bromo-4-phenylbenzene
CID 162245084
ethane;ethynylbenzene;ethynyl(dimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane
CID 158686247
ethynylbenzene;molecular nitrogen
CID 174932310

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene?
The IUPAC name of 1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene (CID 159508777) is 1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene.
What is the SMILES notation for 1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene?
The canonical SMILES for 1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene is Brc1ccc(C#Cc2ccccc2)cc1.Brc1ccc(I)cc1.C#Cc1ccccc1.[CH3-].
What is the InChIKey of 1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene?
The InChIKey is MAIJUPRLCXHOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br.C8H6.C6H4BrI.CH3/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;1-2-8-6-4-3-5-7-8;7-5-1-3-6(8)4-2-5;/h1-5,8-11H;1,3-7H;1-4H;1H3/q;;;-1.
What are the key properties of 1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene?
1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene has a molecular weight of 657.21 g/mol, XLogP of 9.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene is sourced from PubChem (CID 159508777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).