1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane

C34H31Br — CID 163362408

IUPAC1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane
SMILESBrc1ccc(-c2cc(-c3ccccc3)c(C34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIInChI=1S/C34H31Br/c35-29-13-11-28(12-14-29)30-18-32(27-9-5-2-6-10-27)33(19-31(30)26-7-3-1-4-8-26)34-20-23-15-24(21-34)17-25(16-23)22-34/h1-14,18-19,23-25H,15-17,20-22H2
InChIKeyYIANBSFBEOVBJD-UHFFFAOYSA-N
MW519.53 g/mol
LogP9.92
Rot. Bonds4

About 1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane

1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane (PubChem CID 163362408) has the molecular formula C34H31Br and a molecular weight of 519.53 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane
PubChem CID163362408
Molecular FormulaC34H31Br
Molecular Weight519.53 g/mol
Exact Mass518.16
IUPAC Name1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane
SMILESBrc1ccc(-c2cc(-c3ccccc3)c(C34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIInChI=1S/C34H31Br/c35-29-13-11-28(12-14-29)30-18-32(27-9-5-2-6-10-27)33(19-31(30)26-7-3-1-4-8-26)34-20-23-15-24(21-34)17-25(16-23)22-34/h1-14,18-19,23-25H,15-17,20-22H2
InChIKeyYIANBSFBEOVBJD-UHFFFAOYSA-N
XLogP9.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-[4-(1-adamantyl)phenyl]-4-phenylaniline
CID 175848459
2-(1-adamantyl)-4-bromophenol
CID 4670494
1-[4-[4-(3-methyl-5-phenylphenyl)phenyl]naphthalen-1-yl]adamantane
CID 169055147
1-(4-bromo-2-methylphenyl)adamantane
CID 169055099
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
3-[4-(1-adamantyl)phenyl]-2-bromo-9,9-dimethylfluorene
CID 156756411
2-(4-bromophenyl)-1,4-diphenylnaphthalene
CID 141481933
4-[3-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 164818783
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871999
7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 176872066
N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 164768070
1-(4-bromophenyl)-3-[4-[4-[3-(4-bromophenyl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-5-(4-phenylphenyl)benzene
CID 102428633

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane?
The IUPAC name of 1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane (CID 163362408) is 1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane.
What is the SMILES notation for 1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane?
The canonical SMILES for 1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane is Brc1ccc(-c2cc(-c3ccccc3)c(C34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane?
The InChIKey is YIANBSFBEOVBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Br/c35-29-13-11-28(12-14-29)30-18-32(27-9-5-2-6-10-27)33(19-31(30)26-7-3-1-4-8-26)34-20-23-15-24(21-34)17-25(16-23)22-34/h1-14,18-19,23-25H,15-17,20-22H2.
What are the key properties of 1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane?
1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane has a molecular weight of 519.53 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane is sourced from PubChem (CID 163362408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).