1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene

C34H21Br — CID 86253771

IUPAC1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene
SMILESBrc1cc(-c2cccc(-c3ccccc3)c2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C34H21Br/c35-30-20-28(27-11-5-10-26(18-27)22-6-2-1-3-7-22)19-29(21-30)31-16-14-25-13-12-23-8-4-9-24-15-17-32(31)34(25)33(23)24/h1-21H
InChIKeyKUTOBKQECKKELA-UHFFFAOYSA-N
MW509.45 g/mol
LogP10.35
Rot. Bonds3

About 1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene

1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene (PubChem CID 86253771) has the molecular formula C34H21Br and a molecular weight of 509.45 g/mol. Its IUPAC name is 1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene.

Molecular Properties

Compound Name1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene
PubChem CID86253771
Molecular FormulaC34H21Br
Molecular Weight509.45 g/mol
Exact Mass508.08
IUPAC Name1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene
SMILESBrc1cc(-c2cccc(-c3ccccc3)c2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C34H21Br/c35-30-20-28(27-11-5-10-26(18-27)22-6-2-1-3-7-22)19-29(21-30)31-16-14-25-13-12-23-8-4-9-24-15-17-32(31)34(25)33(23)24/h1-21H
InChIKeyKUTOBKQECKKELA-UHFFFAOYSA-N
XLogP10.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737
1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene
CID 86253770
1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene
CID 164989604
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
1-(3-bromo-5-phenylphenyl)naphthalene
CID 67301635
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
1-[3-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(3-pyren-1-ylphenyl)pyrene
CID 158441814
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-[2-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(3-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 161348592
1-[4-[3,5-bis(10-phenylanthracen-9-yl)phenyl]phenyl]-6-phenylpyrene;1-[3-[3-methyl-5-(10-phenylanthracen-9-yl)phenyl]-5-(10-phenylanthracen-9-yl)phenyl]pyrene;1-[3-[3-(10-phenylanthracen-9-yl)-5-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]pyrene;1-[3-(10-phenylanthracen-9-yl)-5-[3-phenyl-5-(10-phenylanthracen-9-yl)phenyl]phenyl]pyrene
CID 159079152

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene?
The IUPAC name of 1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene (CID 86253771) is 1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene.
What is the SMILES notation for 1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene?
The canonical SMILES for 1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene is Brc1cc(-c2cccc(-c3ccccc3)c2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene?
The InChIKey is KUTOBKQECKKELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21Br/c35-30-20-28(27-11-5-10-26(18-27)22-6-2-1-3-7-22)19-29(21-30)31-16-14-25-13-12-23-8-4-9-24-15-17-32(31)34(25)33(23)24/h1-21H.
What are the key properties of 1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene?
1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene has a molecular weight of 509.45 g/mol, XLogP of 10.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene is sourced from PubChem (CID 86253771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).