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

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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).