1,3-bis(3-bromophenyl)adamantane

C22H22Br2 — CID 13449972

IUPAC1,3-bis(3-bromophenyl)adamantane
SMILESBrc1cccc(C23CC4CC(C2)CC(c2cccc(Br)c2)(C4)C3)c1
InChIInChI=1S/C22H22Br2/c23-19-5-1-3-17(8-19)21-10-15-7-16(11-21)13-22(12-15,14-21)18-4-2-6-20(24)9-18/h1-6,8-9,15-16H,7,10-14H2
InChIKeySDPGQRBYWBHFSJ-UHFFFAOYSA-N
MW446.23 g/mol
LogP7.00
Rot. Bonds2

About 1,3-bis(3-bromophenyl)adamantane

1,3-bis(3-bromophenyl)adamantane (PubChem CID 13449972) has the molecular formula C22H22Br2 and a molecular weight of 446.23 g/mol. Its IUPAC name is 1,3-bis(3-bromophenyl)adamantane.

Molecular Properties

Compound Name1,3-bis(3-bromophenyl)adamantane
PubChem CID13449972
Molecular FormulaC22H22Br2
Molecular Weight446.23 g/mol
Exact Mass444.01
IUPAC Name1,3-bis(3-bromophenyl)adamantane
SMILESBrc1cccc(C23CC4CC(C2)CC(c2cccc(Br)c2)(C4)C3)c1
InChIInChI=1S/C22H22Br2/c23-19-5-1-3-17(8-19)21-10-15-7-16(11-21)13-22(12-15,14-21)18-4-2-6-20(24)9-18/h1-6,8-9,15-16H,7,10-14H2
InChIKeySDPGQRBYWBHFSJ-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.23
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-bis(3-bromophenyl)adamantane 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

5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
CID 141391638
4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane
CID 115049492
4-[3-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 164818783
1-bromo-3-(1,3-dimethylcyclobutyl)benzene
CID 169179342
1-bromo-3-(1-ethenyl-3-methylcyclobutyl)benzene
CID 170948533
3-(1-bicyclo[1.1.1]pentanyl)phenol
CID 122235352
11,20,32,41-tetrabromo-13,18,34,39-tetraoxa-15,36,45,54-tetrazatridecacyclo[38.2.2.29,12.214,17.219,22.230,33.235,38.12,6.12,8.14,8.123,27.123,29.125,29]hexaconta-1(42),9,11,14(55),15,17(54),19,21,30,32,35,37,40,43,45,47,52,56-octadecaene
CID 177394626
adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid
CID 164992510
1-(3-methoxyphenyl)adamantane
CID 54036220
1-(3-bromophenyl)cyclopropan-1-amine
CID 11127564
4-[(5R,7S)-3-[4-[4-[(5S,7R)-3-naphthalen-2-yl-1-adamantyl]phenyl]phenyl]-1-adamantyl]phenanthrene
CID 101004068
3-(3-bromo-1-adamantyl)pyridine
CID 142648168

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-bromophenyl)adamantane?
The IUPAC name of 1,3-bis(3-bromophenyl)adamantane (CID 13449972) is 1,3-bis(3-bromophenyl)adamantane.
What is the SMILES notation for 1,3-bis(3-bromophenyl)adamantane?
The canonical SMILES for 1,3-bis(3-bromophenyl)adamantane is Brc1cccc(C23CC4CC(C2)CC(c2cccc(Br)c2)(C4)C3)c1.
What is the InChIKey of 1,3-bis(3-bromophenyl)adamantane?
The InChIKey is SDPGQRBYWBHFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2/c23-19-5-1-3-17(8-19)21-10-15-7-16(11-21)13-22(12-15,14-21)18-4-2-6-20(24)9-18/h1-6,8-9,15-16H,7,10-14H2.
What are the key properties of 1,3-bis(3-bromophenyl)adamantane?
1,3-bis(3-bromophenyl)adamantane has a molecular weight of 446.23 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-bromophenyl)adamantane is sourced from PubChem (CID 13449972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).