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

C225H214Br10 — CID 159002341

IUPACtetrakis(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
SMILESBrc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.C#Cc1ccc(C#Cc2ccccc2)cc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(c1ccccc1)(C2)C3
InChIInChI=1S/4C22H14.C19H26.C16H10.3C14H24.10C6H5Br/c4*1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20;1-16-9-17(2)11-18(3,10-16)14-19(12-16,13-17)15-7-5-4-6-8-15;1-2-14-8-10-16(11-9-14)13-12-15-6-4-3-5-7-15;3*1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;10*7-6-4-2-1-3-5-6/h4*1-10,15-18H;4-8H,9-14H2,1-3H3;1,3-11H;3*5-10H2,1-4H3;10*1-5H
InChIKeyJRMJNVWARJNWOQ-UHFFFAOYSA-N
MW3717.23 g/mol
LogP64.01
Rot. Bonds1

About 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

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 (PubChem CID 159002341) has the molecular formula C225H214Br10 and a molecular weight of 3717.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrakis(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
PubChem CID159002341
Molecular FormulaC225H214Br10
Molecular Weight3717.23 g/mol
Exact Mass3704.86
IUPAC Nametetrakis(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
SMILESBrc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.C#Cc1ccc(C#Cc2ccccc2)cc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(c1ccccc1)(C2)C3
InChIInChI=1S/4C22H14.C19H26.C16H10.3C14H24.10C6H5Br/c4*1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20;1-16-9-17(2)11-18(3,10-16)14-19(12-16,13-17)15-7-5-4-6-8-15;1-2-14-8-10-16(11-9-14)13-12-15-6-4-3-5-7-15;3*1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;10*7-6-4-2-1-3-5-6/h4*1-10,15-18H;4-8H,9-14H2,1-3H3;1,3-11H;3*5-10H2,1-4H3;10*1-5H
InChIKeyJRMJNVWARJNWOQ-UHFFFAOYSA-N
XLogP64.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms235
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003717.23
LogP ≤ 564.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.Brc1ccccc1.C#Cc1ccc(C#Cc2ccccc2)cc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(c1ccccc1)(C2)C3.
What is the InChIKey of 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?
The InChIKey is JRMJNVWARJNWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H14.C19H26.C16H10.3C14H24.10C6H5Br/c4*1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20;1-16-9-17(2)11-18(3,10-16)14-19(12-16,13-17)15-7-5-4-6-8-15;1-2-14-8-10-16(11-9-14)13-12-15-6-4-3-5-7-15;3*1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;10*7-6-4-2-1-3-5-6/h4*1-10,15-18H;4-8H,9-14H2,1-3H3;1,3-11H;3*5-10H2,1-4H3;10*1-5H.
What are the key properties of 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?
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 has a molecular weight of 3717.23 g/mol, XLogP of 64.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159002341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).