1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene

C80H52BrOP — CID 164989604

IUPAC1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene
SMILESBrc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.O=P(c1ccccc1)(c1ccccc1)c1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C46H31OP.C34H21Br/c47-48(40-15-6-2-7-16-40,41-17-8-3-9-18-41)42-30-38(34-21-19-33(20-22-34)32-11-4-1-5-12-32)29-39(31-42)43-27-25-37-24-23-35-13-10-14-36-26-28-44(43)46(37)45(35)36;35-30-20-28(24-11-9-23(10-12-24)22-5-2-1-3-6-22)19-29(21-30)31-17-15-27-14-13-25-7-4-8-26-16-18-32(31)34(27)33(25)26/h1-31H;1-21H
InChIKeyGQXZNBHCOZNZLF-UHFFFAOYSA-N
MW1140.17 g/mol
LogP21.57
Rot. Bonds9

About 1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene

1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene (PubChem CID 164989604) has the molecular formula C80H52BrOP and a molecular weight of 1140.17 g/mol. Its IUPAC name is 1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene.

Molecular Properties

Compound Name1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene
PubChem CID164989604
Molecular FormulaC80H52BrOP
Molecular Weight1140.17 g/mol
Exact Mass1138.29
IUPAC Name1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene
SMILESBrc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.O=P(c1ccccc1)(c1ccccc1)c1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C46H31OP.C34H21Br/c47-48(40-15-6-2-7-16-40,41-17-8-3-9-18-41)42-30-38(34-21-19-33(20-22-34)32-11-4-1-5-12-32)29-39(31-42)43-27-25-37-24-23-35-13-10-14-36-26-28-44(43)46(37)45(35)36;35-30-20-28(24-11-9-23(10-12-24)22-5-2-1-3-6-22)19-29(21-30)31-17-15-27-14-13-25-7-4-8-26-16-18-32(31)34(27)33(25)26/h1-31H;1-21H
InChIKeyGQXZNBHCOZNZLF-UHFFFAOYSA-N
XLogP21.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.17
LogP ≤ 521.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene
CID 86253771
1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene
CID 86253770
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CID 71424737
9-(3-anthracen-9-yl-5-diphenylphosphorylphenyl)anthracene;9-[3-[(3-anthracen-9-ylphenyl)-phenylphosphoryl]phenyl]anthracene;9-(3-diphenylphosphorylphenyl)anthracene;2-(3-diphenylphosphorylphenyl)-9,10-dinaphthalen-2-ylanthracene;9-(3-diphenylphosphorylphenyl)-10-(4-phenylphenyl)anthracene;1-[3-(3-diphenylphosphorylphenyl)-5-pyren-1-ylphenyl]pyrene
CID 157310352
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
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
4-[4-(3-diphenylphosphorylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167411227
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-(3-bromo-5-phenylphenyl)naphthalene
CID 67301635
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene?
The IUPAC name of 1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene (CID 164989604) is 1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene.
What is the SMILES notation for 1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene?
The canonical SMILES for 1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene is Brc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.O=P(c1ccccc1)(c1ccccc1)c1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene?
The InChIKey is GQXZNBHCOZNZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31OP.C34H21Br/c47-48(40-15-6-2-7-16-40,41-17-8-3-9-18-41)42-30-38(34-21-19-33(20-22-34)32-11-4-1-5-12-32)29-39(31-42)43-27-25-37-24-23-35-13-10-14-36-26-28-44(43)46(37)45(35)36;35-30-20-28(24-11-9-23(10-12-24)22-5-2-1-3-6-22)19-29(21-30)31-17-15-27-14-13-25-7-4-8-26-16-18-32(31)34(27)33(25)26/h1-31H;1-21H.
What are the key properties of 1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene?
1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene has a molecular weight of 1140.17 g/mol, XLogP of 21.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(4-phenylphenyl)phenyl]pyrene;1-[3-diphenylphosphoryl-5-(4-phenylphenyl)phenyl]pyrene is sourced from PubChem (CID 164989604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).