azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide

C118H99BBr4IN13O5 — CID 158584387

IUPACazane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide
SMILESBrc1cccc(-c2cc(-c3ccccn3)nc(-c3cc(-c4cccc(Br)c4)cc(-c4ccccn4)n3)c2)c1.CC1(C)OB(c2ccccc2)OC1(C)C.N.N.N.O=C(/C=C/c1cccc(Br)c1)C(=O)/C=C/c1cccc(Br)c1.O=C(C[n+]1ccccc1)c1ccccn1.[I-].c1ccc(-c2cccc(-c3cc(-c4ccccn4)nc(-c4cc(-c5cccc(-c6ccccc6)c5)cc(-c5ccccn5)n4)c3)c2)cc1
InChIInChI=1S/C44H30N4.C32H20Br2N4.C18H12Br2O2.C12H17BO2.C12H11N2O.HI.3H3N/c1-3-13-31(14-4-1)33-17-11-19-35(25-33)37-27-41(39-21-7-9-23-45-39)47-43(29-37)44-30-38(28-42(48-44)40-22-8-10-24-46-40)36-20-12-18-34(26-36)32-15-5-2-6-16-32;33-25-9-5-7-21(15-25)23-17-29(27-11-1-3-13-35-27)37-31(19-23)32-20-24(22-8-6-10-26(34)16-22)18-30(38-32)28-12-2-4-14-36-28;19-15-5-1-3-13(11-15)7-9-17(21)18(22)10-8-14-4-2-6-16(20)12-14;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;15-12(11-6-2-3-7-13-11)10-14-8-4-1-5-9-14;;;;/h1-30H;1-20H;1-12H;5-9H,1-4H3;1-9H,10H2;1H;3*1H3/q;;;;+1;;;;/p-1/b;;9-7+,10-8+;;;;;;
InChIKeyCWHUXIHAMWQPDF-XMOIGQKLSA-M
MW2236.51 g/mol
LogP25.87
Rot. Bonds21

About azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide

azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide (PubChem CID 158584387) has the molecular formula C118H99BBr4IN13O5 and a molecular weight of 2236.51 g/mol. Its IUPAC name is azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide.

Molecular Properties

Compound Nameazane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide
PubChem CID158584387
Molecular FormulaC118H99BBr4IN13O5
Molecular Weight2236.51 g/mol
Exact Mass2231.38
IUPAC Nameazane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide
SMILESBrc1cccc(-c2cc(-c3ccccn3)nc(-c3cc(-c4cccc(Br)c4)cc(-c4ccccn4)n3)c2)c1.CC1(C)OB(c2ccccc2)OC1(C)C.N.N.N.O=C(/C=C/c1cccc(Br)c1)C(=O)/C=C/c1cccc(Br)c1.O=C(C[n+]1ccccc1)c1ccccn1.[I-].c1ccc(-c2cccc(-c3cc(-c4ccccn4)nc(-c4cc(-c5cccc(-c6ccccc6)c5)cc(-c5ccccn5)n4)c3)c2)cc1
InChIInChI=1S/C44H30N4.C32H20Br2N4.C18H12Br2O2.C12H17BO2.C12H11N2O.HI.3H3N/c1-3-13-31(14-4-1)33-17-11-19-35(25-33)37-27-41(39-21-7-9-23-45-39)47-43(29-37)44-30-38(28-42(48-44)40-22-8-10-24-46-40)36-20-12-18-34(26-36)32-15-5-2-6-16-32;33-25-9-5-7-21(15-25)23-17-29(27-11-1-3-13-35-27)37-31(19-23)32-20-24(22-8-6-10-26(34)16-22)18-30(38-32)28-12-2-4-14-36-28;19-15-5-1-3-13(11-15)7-9-17(21)18(22)10-8-14-4-2-6-16(20)12-14;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;15-12(11-6-2-3-7-13-11)10-14-8-4-1-5-9-14;;;;/h1-30H;1-20H;1-12H;5-9H,1-4H3;1-9H,10H2;1H;3*1H3/q;;;;+1;;;;/p-1/b;;9-7+,10-8+;;;;;;
InChIKeyCWHUXIHAMWQPDF-XMOIGQKLSA-M
XLogP25.87
TPSA294.56 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002236.51
LogP ≤ 525.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide with MolForge

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Related Compounds

benzene-1,3-dicarbaldehyde;(E)-1-(3-bromophenyl)-3-[3-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one;2-(3-bromophenyl)-4-[3-[2-(3-bromophenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine;1-(3-bromophenyl)ethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 157220440
Potassium;3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-5-[3-[3-(3-pyridin-2-ylphenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;3,5-dibromopyridine;hydride;molecular iodine;3-[3-[3-(3-pyridin-3-ylphenyl)-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
CID 157565624
2-(3-Bromobenzene-6-id-1-yl)pyridine;3-bromobenzonitrile;1-bromo-3,5-diphenylbenzene;(3-bromophenyl)-(3,5-diphenylphenyl)methanone;(3,5-diphenylphenyl)-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]methanone;(3,5-diphenylphenyl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;bis(iridium)
CID 157679696
azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;2-[4,6-bis(3-bromophenyl)-2-pyridinyl]-4,6-bis(3-bromophenyl)pyridine;2-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-4,6-bis(3-phenylphenyl)pyridine;1-(3-bromophenyl)-2-pyridin-1-ium-1-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;hydrobromide
CID 157912599
acetic acid;azane;(E)-3-[3-bromo-5-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-1-phenylprop-2-en-1-one;4-[3-bromo-5-[2-phenyl-6-(4-phenylphenyl)-4-pyridinyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyridine;1-(4-phenylphenyl)-2-pyridin-1-ium-1-ylethanone;bromide
CID 158031193
1-Bromo-3-(3-bromophenyl)benzene;4-[3-(3-bromophenyl)phenyl]-2,6-dipyridin-4-ylpyridine;2,6-dipyridin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158157994
acetic acid;azane;2-(3-bromophenyl)-6-[6-(3-bromophenyl)-4-phenyl-2-pyridinyl]-4-phenylpyridine;1-(3-bromophenyl)-2-pyridin-1-ium-1-ylethanone;(1E,5E)-1,6-diphenylhexa-1,5-diene-3,4-dione;ethanol;bromide
CID 158178438
acetic acid;azane;4-[3-bromo-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2,6-diphenylpyridine;(E)-3-[3-bromo-5-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]-1-phenylprop-2-en-1-one;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 158672701
(E)-1-(2-bromophenyl)-3-[3-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one;2-(2-bromophenyl)-4-[3-[2-(2-bromophenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 158844692
3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 159438195
potassium;2-(6-bromo-2-pyridinyl)-4-[4-[2-(6-bromo-2-pyridinyl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-6-pyridin-2-ylpyridine;1-(6-bromo-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone;bis((E)-3-[4-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]phenyl]-1-pyridin-2-ylprop-2-en-1-one);1-pyridin-2-ylethanone;terephthalaldehyde;hydroxide;iodide
CID 159817848
azane;benzaldehyde;2-(3-bromophenyl)-6-[6-(3-bromophenyl)-4-phenyl-2-pyridinyl]-4-phenylpyridine;1-(3-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butane-2,3-dione;(1E,5E)-1,6-diphenylhexa-1,5-diene-3,4-dione;ethanol;4-phenyl-2-(3-phenylphenyl)-6-[4-phenyl-6-(3-phenylphenyl)-2-pyridinyl]pyridine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;hydrobromide
CID 160527222

Frequently Asked Questions

What is the IUPAC name of azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide?
The IUPAC name of azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide (CID 158584387) is azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide.
What is the SMILES notation for azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide?
The canonical SMILES for azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide is Brc1cccc(-c2cc(-c3ccccn3)nc(-c3cc(-c4cccc(Br)c4)cc(-c4ccccn4)n3)c2)c1.CC1(C)OB(c2ccccc2)OC1(C)C.N.N.N.O=C(/C=C/c1cccc(Br)c1)C(=O)/C=C/c1cccc(Br)c1.O=C(C[n+]1ccccc1)c1ccccn1.[I-].c1ccc(-c2cccc(-c3cc(-c4ccccn4)nc(-c4cc(-c5cccc(-c6ccccc6)c5)cc(-c5ccccn5)n4)c3)c2)cc1.
What is the InChIKey of azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide?
The InChIKey is CWHUXIHAMWQPDF-XMOIGQKLSA-M. The full InChI is InChI=1S/C44H30N4.C32H20Br2N4.C18H12Br2O2.C12H17BO2.C12H11N2O.HI.3H3N/c1-3-13-31(14-4-1)33-17-11-19-35(25-33)37-27-41(39-21-7-9-23-45-39)47-43(29-37)44-30-38(28-42(48-44)40-22-8-10-24-46-40)36-20-12-18-34(26-36)32-15-5-2-6-16-32;33-25-9-5-7-21(15-25)23-17-29(27-11-1-3-13-35-27)37-31(19-23)32-20-24(22-8-6-10-26(34)16-22)18-30(38-32)28-12-2-4-14-36-28;19-15-5-1-3-13(11-15)7-9-17(21)18(22)10-8-14-4-2-6-16(20)12-14;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;15-12(11-6-2-3-7-13-11)10-14-8-4-1-5-9-14;;;;/h1-30H;1-20H;1-12H;5-9H,1-4H3;1-9H,10H2;1H;3*1H3/q;;;;+1;;;;/p-1/b;;9-7+,10-8+;;;;;;.
What are the key properties of azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide?
azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide has a molecular weight of 2236.51 g/mol, XLogP of 25.87, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(1E,5E)-1,6-bis(3-bromophenyl)hexa-1,5-diene-3,4-dione;4-(3-bromophenyl)-2-[4-(3-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;4-(3-phenylphenyl)-2-[4-(3-phenylphenyl)-6-pyridin-2-yl-2-pyridinyl]-6-pyridin-2-ylpyridine;2-pyridin-1-ium-1-yl-1-pyridin-2-ylethanone;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane;iodide is sourced from PubChem (CID 158584387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).