acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide

C61H66Br3N3O4 — CID 158667252

IUPACacetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
SMILESBrc1ccc(-c2cc(-c3ccccc3)cc(C34CC5CC(CC(C5)C3)C4)n2)cc1.CC(=O)O.N.O=C(/C=C/c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2.O=C(C[n+]1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H26BrN.C19H21BrO.C13H12NO.C2H4O2.BrH.H3N/c28-24-8-6-22(7-9-24)25-13-23(21-4-2-1-3-5-21)14-26(29-25)27-15-18-10-19(16-27)12-20(11-18)17-27;20-17-4-1-13(2-5-17)3-6-18(21)19-10-14-7-15(11-19)9-16(8-14)12-19;15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;1-2(3)4;;/h1-9,13-14,18-20H,10-12,15-17H2;1-6,14-16H,7-12H2;1-10H,11H2;1H3,(H,3,4);1H;1H3/q;;+1;;;/p-1/b;6-3+;;;;
InChIKeyWPIRXVKTNXNWCC-UBINCMKUSA-M
MW1144.93 g/mol
LogP12.01
Rot. Bonds9

About acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide

acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide (PubChem CID 158667252) has the molecular formula C61H66Br3N3O4 and a molecular weight of 1144.93 g/mol. Its IUPAC name is acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide.

Molecular Properties

Compound Nameacetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
PubChem CID158667252
Molecular FormulaC61H66Br3N3O4
Molecular Weight1144.93 g/mol
Exact Mass1141.26
IUPAC Nameacetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
SMILESBrc1ccc(-c2cc(-c3ccccc3)cc(C34CC5CC(CC(C5)C3)C4)n2)cc1.CC(=O)O.N.O=C(/C=C/c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2.O=C(C[n+]1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H26BrN.C19H21BrO.C13H12NO.C2H4O2.BrH.H3N/c28-24-8-6-22(7-9-24)25-13-23(21-4-2-1-3-5-21)14-26(29-25)27-15-18-10-19(16-27)12-20(11-18)17-27;20-17-4-1-13(2-5-17)3-6-18(21)19-10-14-7-15(11-19)9-16(8-14)12-19;15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;1-2(3)4;;/h1-9,13-14,18-20H,10-12,15-17H2;1-6,14-16H,7-12H2;1-10H,11H2;1H3,(H,3,4);1H;1H3/q;;+1;;;/p-1/b;6-3+;;;;
InChIKeyWPIRXVKTNXNWCC-UBINCMKUSA-M
XLogP12.01
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.93
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Bis[3-(4-bromophenyl)-2-pyridinyl]methanone
CID 21116328
2-[2-(4-Bromophenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731624
1-[(4-Bromobenzoyl)methyl]-4-(N,N-dimethylamino)pyridinium bromide sesquihydrate
CID 139059270
(e)-1-[2-(4-Bromophenyl)-2-oxoethyl]-3-methyl-2-styrylpyridinium bromide
CID 177256646
3-(4-Bromo-phenyl)-3-(3-methyl-pyridin-2-yl)-1-(2-methyl-pyridin-4-yl)-propan-1-one
CID 67015518
3-(4-Bromophenyl)-1,5-dipyridin-2-ylpentane-1,5-dione
CID 71288133
1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;(Z)-1-(4-bromophenyl)-3-hydroxybut-2-en-1-one;iridium
CID 136150114
1-(4-Bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide
CID 139652573
Bis[2-(4-bromophenyl)-4-pyridinyl]methanone
CID 140304194
Bis[3-(2-bromo-3,5-dimethylphenyl)-2-pyridinyl]methanone
CID 151549853
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
1-(3-bromophenyl)ethanone;2-(3-bromophenyl)-6-phenyl-4-(4-phenylphenyl)pyridine;(E)-1-(3-bromophenyl)-3-(4-phenylphenyl)prop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-phenylbenzaldehyde;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 157611579

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
The IUPAC name of acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide (CID 158667252) is acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide.
What is the SMILES notation for acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
The canonical SMILES for acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide is Brc1ccc(-c2cc(-c3ccccc3)cc(C34CC5CC(CC(C5)C3)C4)n2)cc1.CC(=O)O.N.O=C(/C=C/c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2.O=C(C[n+]1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
The InChIKey is WPIRXVKTNXNWCC-UBINCMKUSA-M. The full InChI is InChI=1S/C27H26BrN.C19H21BrO.C13H12NO.C2H4O2.BrH.H3N/c28-24-8-6-22(7-9-24)25-13-23(21-4-2-1-3-5-21)14-26(29-25)27-15-18-10-19(16-27)12-20(11-18)17-27;20-17-4-1-13(2-5-17)3-6-18(21)19-10-14-7-15(11-19)9-16(8-14)12-19;15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;1-2(3)4;;/h1-9,13-14,18-20H,10-12,15-17H2;1-6,14-16H,7-12H2;1-10H,11H2;1H3,(H,3,4);1H;1H3/q;;+1;;;/p-1/b;6-3+;;;;.
What are the key properties of acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide?
acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide has a molecular weight of 1144.93 g/mol, XLogP of 12.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(1-adamantyl)-6-(4-bromophenyl)-4-phenylpyridine;(E)-1-(1-adamantyl)-3-(4-bromophenyl)prop-2-en-1-one;azane;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide is sourced from PubChem (CID 158667252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).