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

C162H98 — CID 167610604

IUPAC1-[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
SMILESc1cc(-c2ccc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.c1ccc(-c2cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)c2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)cc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)c2)cc1
InChIInChI=1S/2C56H34.C50H30/c1-2-8-35(9-3-1)46-32-47(42-14-6-16-44(30-42)49-26-22-40-20-18-36-10-4-12-38-24-28-51(49)55(40)53(36)38)34-48(33-46)43-15-7-17-45(31-43)50-27-23-41-21-19-37-11-5-13-39-25-29-52(50)56(41)54(37)39;1-2-6-35(7-3-1)46-32-47(36-12-16-38(17-13-36)49-28-24-44-22-20-40-8-4-10-42-26-30-51(49)55(44)53(40)42)34-48(33-46)37-14-18-39(19-15-37)50-29-25-45-23-21-41-9-5-11-43-27-31-52(50)56(45)54(41)43;1-5-33-17-19-37-21-25-43(45-27-23-35(7-1)47(33)49(37)45)41-11-3-9-39(29-41)31-13-15-32(16-14-31)40-10-4-12-42(30-40)44-26-22-38-20-18-34-6-2-8-36-24-28-46(44)50(38)48(34)36/h2*1-34H;1-30H
InChIKeyKZKRNTPXKURDAM-UHFFFAOYSA-N
MW2044.57 g/mol
LogP45.78
Rot. Bonds14

About 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

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 (PubChem CID 167610604) has the molecular formula C162H98 and a molecular weight of 2044.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167610604
Molecular FormulaC162H98
Molecular Weight2044.57 g/mol
Exact Mass2042.77
IUPAC Name1-[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
SMILESc1cc(-c2ccc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.c1ccc(-c2cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)c2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)cc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)c2)cc1
InChIInChI=1S/2C56H34.C50H30/c1-2-8-35(9-3-1)46-32-47(42-14-6-16-44(30-42)49-26-22-40-20-18-36-10-4-12-38-24-28-51(49)55(40)53(36)38)34-48(33-46)43-15-7-17-45(31-43)50-27-23-41-21-19-37-11-5-13-39-25-29-52(50)56(41)54(37)39;1-2-6-35(7-3-1)46-32-47(36-12-16-38(17-13-36)49-28-24-44-22-20-40-8-4-10-42-26-30-51(49)55(44)53(40)42)34-48(33-46)37-14-18-39(19-15-37)50-29-25-45-23-21-41-9-5-11-43-27-31-52(50)56(45)54(41)43;1-5-33-17-19-37-21-25-43(45-27-23-35(7-1)47(33)49(37)45)41-11-3-9-39(29-41)31-13-15-32(16-14-31)40-10-4-12-42(30-40)44-26-22-38-20-18-34-6-2-8-36-24-28-46(44)50(38)48(34)36/h2*1-34H;1-30H
InChIKeyKZKRNTPXKURDAM-UHFFFAOYSA-N
XLogP45.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms162
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002044.57
LogP ≤ 545.78
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

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1-(3-naphthalen-2-ylphenyl)-6-[3-[3-[3-(6-phenylpyren-1-yl)phenyl]phenyl]phenyl]pyrene;1-(3-naphthalen-2-ylphenyl)-6-[3-[3-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(4-naphthalen-1-ylphenyl)-6-[4-[3-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[2-[2-(3-pyren-1-ylphenyl)phenyl]phenyl]phenyl]pyrene;1-[4-[2-[2-(4-pyren-1-ylphenyl)phenyl]phenyl]phenyl]pyrene;1-[3-[3-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(-c2ccc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.c1ccc(-c2cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)c2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)cc(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is KZKRNTPXKURDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C56H34.C50H30/c1-2-8-35(9-3-1)46-32-47(42-14-6-16-44(30-42)49-26-22-40-20-18-36-10-4-12-38-24-28-51(49)55(40)53(36)38)34-48(33-46)43-15-7-17-45(31-43)50-27-23-41-21-19-37-11-5-13-39-25-29-52(50)56(41)54(37)39;1-2-6-35(7-3-1)46-32-47(36-12-16-38(17-13-36)49-28-24-44-22-20-40-8-4-10-42-26-30-51(49)55(44)53(40)42)34-48(33-46)37-14-18-39(19-15-37)50-29-25-45-23-21-41-9-5-11-43-27-31-52(50)56(45)54(41)43;1-5-33-17-19-37-21-25-43(45-27-23-35(7-1)47(33)49(37)45)41-11-3-9-39(29-41)31-13-15-32(16-14-31)40-10-4-12-42(30-40)44-26-22-38-20-18-34-6-2-8-36-24-28-46(44)50(38)48(34)36/h2*1-34H;1-30H.
What are the key properties of 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?
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 has a molecular weight of 2044.57 g/mol, XLogP of 45.78, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167610604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).