benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene)

C72H64O2P2 — CID 139190653

IUPACbenzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene)
SMILESCC(C)(C)C(=C=Cc1ccccc1C#Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1.CC(C)(C)C(=C=Cc1ccccc1C#Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1ccccc1
InChIInChI=1S/2C33H29OP.C6H6/c2*1-33(2,3)32(35(34,30-19-9-5-10-20-30)31-21-11-6-12-22-31)26-25-29-18-14-13-17-28(29)24-23-27-15-7-4-8-16-27;1-2-4-6-5-3-1/h2*4-22,25H,1-3H3;1-6H
InChIKeyJCBXZARIEZTAAO-UHFFFAOYSA-N
MW1023.25 g/mol
LogP16.97
Rot. Bonds8

About benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene)

benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene) (PubChem CID 139190653) has the molecular formula C72H64O2P2 and a molecular weight of 1023.25 g/mol. Its IUPAC name is benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene).

Molecular Properties

Compound Namebenzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene)
PubChem CID139190653
Molecular FormulaC72H64O2P2
Molecular Weight1023.25 g/mol
Exact Mass1022.44
IUPAC Namebenzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene)
SMILESCC(C)(C)C(=C=Cc1ccccc1C#Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1.CC(C)(C)C(=C=Cc1ccccc1C#Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1ccccc1
InChIInChI=1S/2C33H29OP.C6H6/c2*1-33(2,3)32(35(34,30-19-9-5-10-20-30)31-21-11-6-12-22-31)26-25-29-18-14-13-17-28(29)24-23-27-15-7-4-8-16-27;1-2-4-6-5-3-1/h2*4-22,25H,1-3H3;1-6H
InChIKeyJCBXZARIEZTAAO-UHFFFAOYSA-N
XLogP16.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.25
LogP ≤ 516.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)-2-[2-(4-fluorophenyl)ethynyl]benzene
CID 101094266
4-[2-[2-(3-diphenylphosphoryl-3-phenylpropa-1,2-dienyl)phenyl]ethynyl]-N,N-dimethylaniline
CID 101094267
2-methylbut-2-ene;2-phenylethynylbenzene
CID 143689109
2-[2-(2-phenylethynyl)phenyl]propan-2-ol
CID 168864374
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1,2-bis(3-methylbuta-1,2-dienyl)benzene
CID 12825766
1-chloro-3-[2-[2-(2-methylprop-1-enyl)phenyl]ethynyl]benzene
CID 172638931
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
N-[2-[2-(2-phenylethynyl)phenyl]propan-2-yl]formamide
CID 86605948
2-(2-pyridin-3-ylethynyl)benzaldehyde
CID 163461289
oxophosphanium;2-phenylethynylbenzene
CID 161111354
2-phenylethynylbenzene;sulfur dioxide
CID 175266779

Frequently Asked Questions

What is the IUPAC name of benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene)?
The IUPAC name of benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene) (CID 139190653) is benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene).
What is the SMILES notation for benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene)?
The canonical SMILES for benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene) is CC(C)(C)C(=C=Cc1ccccc1C#Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1.CC(C)(C)C(=C=Cc1ccccc1C#Cc1ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene)?
The InChIKey is JCBXZARIEZTAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H29OP.C6H6/c2*1-33(2,3)32(35(34,30-19-9-5-10-20-30)31-21-11-6-12-22-31)26-25-29-18-14-13-17-28(29)24-23-27-15-7-4-8-16-27;1-2-4-6-5-3-1/h2*4-22,25H,1-3H3;1-6H.
What are the key properties of benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene)?
benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene) has a molecular weight of 1023.25 g/mol, XLogP of 16.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(1-(3-diphenylphosphoryl-4,4-dimethylpenta-1,2-dienyl)-2-(2-phenylethynyl)benzene) is sourced from PubChem (CID 139190653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).