1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate

C94H98N8O4 — CID 157105583

IUPAC1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate
SMILESC(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.CN.CN.CN.CN.CN.CN.CN.CN.O=C(Oc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.OOC(c1ccccc1)c1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H20O2.C22H14.C21H14O2.C14H10.8CH5N/c30-31-29(27-9-5-2-6-10-27)28-21-19-26(20-22-28)18-17-25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23;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;22-21(19-9-5-2-6-10-19)23-20-15-13-18(14-16-20)12-11-17-7-3-1-4-8-17;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;8*1-2/h1-10,13-16,19-22,29-30H;1-10,15-18H;1-10,13-16H;1-10H;8*2H2,1H3
InChIKeyAGGLCKCZJAWMJV-UHFFFAOYSA-N
MW1403.87 g/mol
LogP14.54
Rot. Bonds5

About 1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate

1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate (PubChem CID 157105583) has the molecular formula C94H98N8O4 and a molecular weight of 1403.87 g/mol. Its IUPAC name is 1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate.

Molecular Properties

Compound Name1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate
PubChem CID157105583
Molecular FormulaC94H98N8O4
Molecular Weight1403.87 g/mol
Exact Mass1402.77
IUPAC Name1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate
SMILESC(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.CN.CN.CN.CN.CN.CN.CN.CN.O=C(Oc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.OOC(c1ccccc1)c1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H20O2.C22H14.C21H14O2.C14H10.8CH5N/c30-31-29(27-9-5-2-6-10-27)28-21-19-26(20-22-28)18-17-25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23;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;22-21(19-9-5-2-6-10-19)23-20-15-13-18(14-16-20)12-11-17-7-3-1-4-8-17;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;8*1-2/h1-10,13-16,19-22,29-30H;1-10,15-18H;1-10,13-16H;1-10H;8*2H2,1H3
InChIKeyAGGLCKCZJAWMJV-UHFFFAOYSA-N
XLogP14.54
TPSA263.92 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001403.87
LogP ≤ 514.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 19869999
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate
CID 140505140
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate?
The IUPAC name of 1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate (CID 157105583) is 1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate.
What is the SMILES notation for 1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate?
The canonical SMILES for 1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate is C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.C(#Cc1ccccc1)c1ccccc1.CN.CN.CN.CN.CN.CN.CN.CN.O=C(Oc1ccc(C#Cc2ccccc2)cc1)c1ccccc1.OOC(c1ccccc1)c1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate?
The InChIKey is AGGLCKCZJAWMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O2.C22H14.C21H14O2.C14H10.8CH5N/c30-31-29(27-9-5-2-6-10-27)28-21-19-26(20-22-28)18-17-25-15-13-24(14-16-25)12-11-23-7-3-1-4-8-23;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;22-21(19-9-5-2-6-10-19)23-20-15-13-18(14-16-20)12-11-17-7-3-1-4-8-17;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;8*1-2/h1-10,13-16,19-22,29-30H;1-10,15-18H;1-10,13-16H;1-10H;8*2H2,1H3.
What are the key properties of 1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate?
1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate has a molecular weight of 1403.87 g/mol, XLogP of 14.54, 5 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-phenylethynyl)benzene;1-[hydroperoxy(phenyl)methyl]-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene;methanamine;2-phenylethynylbenzene;[4-(2-phenylethynyl)phenyl] benzoate is sourced from PubChem (CID 157105583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).