(4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone

C203H139B2Br4ClN6O10 — CID 160934116

IUPAC(4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone
SMILESBrc1ccc(-c2cc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)nc(-c3ccccc3)n2)cc1.Brc1ccc2c(c1)C1C=CC=CC1c1ccccc1-2.CC(=O)c1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.CC(=O)c1ccc(B(O)O)cc1.NC(=NCl)c1ccccc1.O=C(/C=C/c1ccc(Br)cc1)c1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.O=Cc1ccc(Br)cc1.OB(O)c1ccc2oc3ccccc3c2c1.c1ccc(-c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n2)cc1
InChIInChI=1S/C52H32N2O.C40H25BrN2.C33H21BrO.C26H18O.C18H13Br.C12H9BO3.C8H9BO3.C7H5BrO.C7H7ClN2/c1-2-10-37(11-3-1)52-53-48(32-49(54-52)36-24-20-34(21-25-36)39-27-29-51-47(31-39)45-16-8-9-17-50(45)55-51)35-22-18-33(19-23-35)38-26-28-44-42-14-5-4-12-40(42)41-13-6-7-15-43(41)46(44)30-38;41-31-21-18-28(19-22-31)39-25-38(42-40(43-39)29-8-2-1-3-9-29)27-16-14-26(15-17-27)30-20-23-36-34-12-5-4-10-32(34)33-11-6-7-13-35(33)37(36)24-30;34-26-17-9-22(10-18-26)11-20-33(35)24-14-12-23(13-15-24)25-16-19-31-29-7-2-1-5-27(29)28-6-3-4-8-30(28)32(31)21-25;1-17(27)18-10-12-19(13-11-18)20-14-15-25-23-8-3-2-6-21(23)22-7-4-5-9-24(22)26(25)16-20;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12;1-6(10)7-2-4-8(5-3-7)9(11)12;8-7-3-1-6(5-9)2-4-7;8-10-7(9)6-4-2-1-3-5-6/h1-32H;1-25H;1-21H;2-16H,1H3;1-11,14,16H;1-7,14-15H;2-5,11-12H,1H3;1-5H;1-5H,(H2,9,10)/b;;20-11+;;;;;;
InChIKeySTQQIQLTIPSDPE-LPVSISLNSA-N
MW3199.07 g/mol
LogP52.09
Rot. Bonds20

About (4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone

(4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone (PubChem CID 160934116) has the molecular formula C203H139B2Br4ClN6O10 and a molecular weight of 3199.07 g/mol. Its IUPAC name is (4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone.

Molecular Properties

Compound Name(4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone
PubChem CID160934116
Molecular FormulaC203H139B2Br4ClN6O10
Molecular Weight3199.07 g/mol
Exact Mass3192.72
IUPAC Name(4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone
SMILESBrc1ccc(-c2cc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)nc(-c3ccccc3)n2)cc1.Brc1ccc2c(c1)C1C=CC=CC1c1ccccc1-2.CC(=O)c1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.CC(=O)c1ccc(B(O)O)cc1.NC(=NCl)c1ccccc1.O=C(/C=C/c1ccc(Br)cc1)c1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.O=Cc1ccc(Br)cc1.OB(O)c1ccc2oc3ccccc3c2c1.c1ccc(-c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n2)cc1
InChIInChI=1S/C52H32N2O.C40H25BrN2.C33H21BrO.C26H18O.C18H13Br.C12H9BO3.C8H9BO3.C7H5BrO.C7H7ClN2/c1-2-10-37(11-3-1)52-53-48(32-49(54-52)36-24-20-34(21-25-36)39-27-29-51-47(31-39)45-16-8-9-17-50(45)55-51)35-22-18-33(19-23-35)38-26-28-44-42-14-5-4-12-40(42)41-13-6-7-15-43(41)46(44)30-38;41-31-21-18-28(19-22-31)39-25-38(42-40(43-39)29-8-2-1-3-9-29)27-16-14-26(15-17-27)30-20-23-36-34-12-5-4-10-32(34)33-11-6-7-13-35(33)37(36)24-30;34-26-17-9-22(10-18-26)11-20-33(35)24-14-12-23(13-15-24)25-16-19-31-29-7-2-1-5-27(29)28-6-3-4-8-30(28)32(31)21-25;1-17(27)18-10-12-19(13-11-18)20-14-15-25-23-8-3-2-6-21(23)22-7-4-5-9-24(22)26(25)16-20;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12;1-6(10)7-2-4-8(5-3-7)9(11)12;8-7-3-1-6(5-9)2-4-7;8-10-7(9)6-4-2-1-3-5-6/h1-32H;1-25H;1-21H;2-16H,1H3;1-11,14,16H;1-7,14-15H;2-5,11-12H,1H3;1-5H;1-5H,(H2,9,10)/b;;20-11+;;;;;;
InChIKeySTQQIQLTIPSDPE-LPVSISLNSA-N
XLogP52.09
TPSA265.42 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003199.07
LogP ≤ 552.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone with MolForge

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Related Compounds

CID 161227065
CID 161227065
4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2(7),3,5,9,11,15,17,19,21,24-undecaen-5-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 167595449
4-(4-dibenzofuran-2-ylphenyl)-2-[11-[4-(4-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 165150739
benzenecarboximidamide;3-bromo-5-phenylbenzaldehyde;4-(3-bromo-5-phenylphenyl)-2,6-diphenylpyrimidine;(E)-3-(3-bromo-5-phenylphenyl)-1-phenylprop-2-en-1-one;1,3-dibromo-5-phenylbenzene;3-(2,6-diphenylpyrimidin-4-yl)-5-phenylbenzaldehyde;(E)-3-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]-1-phenylprop-2-en-1-one;bis(1-phenylethanone);dihydrochloride
CID 159297719
2-(4-bromophenyl)-9-phenyl-1,10-phenanthroline;dibenzofuran-2-ylboronic acid;2-(4-dibenzofuran-2-ylphenyl)-9-phenyl-1,10-phenanthroline;1,4-dibromobenzene;1,10-phenanthroline;2-phenyl-1,10-phenanthroline
CID 158637922
2-[11-[6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine
CID 165151512
4,6-bis(4-dibenzofuran-3-ylphenyl)-2-phenylpyrimidine;4,6-bis(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidine;4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidine;2,4,6-tris(4-dibenzofuran-4-ylphenyl)pyrimidine
CID 162075982
3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone
CID 160690229
dibenzofuran-2-ylboronic acid;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 159291210
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 161324987
4-(3-dibenzofuran-2-yl-5-dibenzofuran-4-ylphenyl)-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160752497
4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-dibenzofuran-2-ylphenyl]-2,6-bis(4-phenylphenyl)pyrimidine
CID 153316082

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone?
The IUPAC name of (4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone (CID 160934116) is (4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone.
What is the SMILES notation for (4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone?
The canonical SMILES for (4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone is Brc1ccc(-c2cc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)nc(-c3ccccc3)n2)cc1.Brc1ccc2c(c1)C1C=CC=CC1c1ccccc1-2.CC(=O)c1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.CC(=O)c1ccc(B(O)O)cc1.NC(=NCl)c1ccccc1.O=C(/C=C/c1ccc(Br)cc1)c1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1.O=Cc1ccc(Br)cc1.OB(O)c1ccc2oc3ccccc3c2c1.c1ccc(-c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n2)cc1.
What is the InChIKey of (4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone?
The InChIKey is STQQIQLTIPSDPE-LPVSISLNSA-N. The full InChI is InChI=1S/C52H32N2O.C40H25BrN2.C33H21BrO.C26H18O.C18H13Br.C12H9BO3.C8H9BO3.C7H5BrO.C7H7ClN2/c1-2-10-37(11-3-1)52-53-48(32-49(54-52)36-24-20-34(21-25-36)39-27-29-51-47(31-39)45-16-8-9-17-50(45)55-51)35-22-18-33(19-23-35)38-26-28-44-42-14-5-4-12-40(42)41-13-6-7-15-43(41)46(44)30-38;41-31-21-18-28(19-22-31)39-25-38(42-40(43-39)29-8-2-1-3-9-29)27-16-14-26(15-17-27)30-20-23-36-34-12-5-4-10-32(34)33-11-6-7-13-35(33)37(36)24-30;34-26-17-9-22(10-18-26)11-20-33(35)24-14-12-23(13-15-24)25-16-19-31-29-7-2-1-5-27(29)28-6-3-4-8-30(28)32(31)21-25;1-17(27)18-10-12-19(13-11-18)20-14-15-25-23-8-3-2-6-21(23)22-7-4-5-9-24(22)26(25)16-20;19-12-9-10-17-15-7-2-1-5-13(15)14-6-3-4-8-16(14)18(17)11-12;14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12;1-6(10)7-2-4-8(5-3-7)9(11)12;8-7-3-1-6(5-9)2-4-7;8-10-7(9)6-4-2-1-3-5-6/h1-32H;1-25H;1-21H;2-16H,1H3;1-11,14,16H;1-7,14-15H;2-5,11-12H,1H3;1-5H;1-5H,(H2,9,10)/b;;20-11+;;;;;;.
What are the key properties of (4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone?
(4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone has a molecular weight of 3199.07 g/mol, XLogP of 52.09, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl)boronic acid;6-bromo-4a,12b-dihydrotriphenylene;4-bromobenzaldehyde;4-(4-bromophenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;(E)-3-(4-bromophenyl)-1-(4-triphenylen-2-ylphenyl)prop-2-en-1-one;N'-chlorobenzenecarboximidamide;dibenzofuran-2-ylboronic acid;4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;1-(4-triphenylen-2-ylphenyl)ethanone is sourced from PubChem (CID 160934116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).