2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine

C34H32Br2N2O2 — CID 139146376

IUPAC2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.Oc1ccc(C23CC4CC(C2)CC(c2ccc(O)c(Br)c2)(C4)C3)cc1Br
InChIInChI=1S/C22H22Br2O2.C12H10N2/c23-17-6-15(1-3-19(17)25)21-8-13-5-14(9-21)11-22(10-13,12-21)16-2-4-20(26)18(24)7-16;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-4,6-7,13-14,25-26H,5,8-12H2;1-10H/b;2-1+
InChIKeyUQSLKHVBDHHRGK-WLHGVMLRSA-N
MW660.45 g/mol
LogP9.06
Rot. Bonds4

About 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine

2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine (PubChem CID 139146376) has the molecular formula C34H32Br2N2O2 and a molecular weight of 660.45 g/mol. Its IUPAC name is 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine.

Molecular Properties

Compound Name2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine
PubChem CID139146376
Molecular FormulaC34H32Br2N2O2
Molecular Weight660.45 g/mol
Exact Mass658.08
IUPAC Name2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine
SMILESC(=C/c1ccncc1)\c1ccncc1.Oc1ccc(C23CC4CC(C2)CC(c2ccc(O)c(Br)c2)(C4)C3)cc1Br
InChIInChI=1S/C22H22Br2O2.C12H10N2/c23-17-6-15(1-3-19(17)25)21-8-13-5-14(9-21)11-22(10-13,12-21)16-2-4-20(26)18(24)7-16;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-4,6-7,13-14,25-26H,5,8-12H2;1-10H/b;2-1+
InChIKeyUQSLKHVBDHHRGK-WLHGVMLRSA-N
XLogP9.06
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.45
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-(4-Bromophenyl)prop-2-enyl]pyridin-1-ium-4-yl]phenol bromide
CID 24799622
4-[(5-Bromo-2-pyridinyl)-(4-hydroxyphenyl)methyl]phenol
CID 163184742
2-Bromo-4-[(3-bromo-4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
CID 302120
2-Bromo-4-(4-methyl-3-pyridinyl)phenol
CID 168237789
1,1,1-Tris(4-hydroxyphenyl)methane-bipyridine (1/1)
CID 85884984
4-[1,1-Bis(4-hydroxyphenyl)-3,4-dipyridin-4-ylbutyl]phenol
CID 90918469
1,1,1-Tris(4-hydroxyphenyl)ethane-4,4'-bipyridyl (2/3)
CID 139056236
1,2-Bis(4'-pyridyl)ethane-1,1,1-tris(4-hydroxyphenyl)ethane (1/2)
CID 139058432
1,2-Bis(4'-pyridyl)ethene-1,1,1-tris(4-hydroxyphenyl)ethane-methanol (1/1/1)
CID 139058433
2,2'-Bipyridyl-1,1,1-tris(4-hydroxyphenyl)ethane (1/2)
CID 139058543
1-(2-bromobenzyl)-4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridinium bromide hemihydrate
CID 139060435
Bis(4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol);4-(2-pyridin-4-ylethyl)pyridine
CID 139145668

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The IUPAC name of 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine (CID 139146376) is 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine.
What is the SMILES notation for 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The canonical SMILES for 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine is C(=C/c1ccncc1)\c1ccncc1.Oc1ccc(C23CC4CC(C2)CC(c2ccc(O)c(Br)c2)(C4)C3)cc1Br.
What is the InChIKey of 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
The InChIKey is UQSLKHVBDHHRGK-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H22Br2O2.C12H10N2/c23-17-6-15(1-3-19(17)25)21-8-13-5-14(9-21)11-22(10-13,12-21)16-2-4-20(26)18(24)7-16;1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-4,6-7,13-14,25-26H,5,8-12H2;1-10H/b;2-1+.
What are the key properties of 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine?
2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine has a molecular weight of 660.45 g/mol, XLogP of 9.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1-adamantyl]phenol;4-[(E)-2-pyridin-4-ylethenyl]pyridine is sourced from PubChem (CID 139146376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).