1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene

C56H38 — CID 123586598

IUPAC1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene
SMILESC(=Cc1cccc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7cccc(C=Cc8ccccc8)c7)cc6)ccc6ccc3c4c65)cc2)c1)c1ccccc1
InChIInChI=1S/C56H38/c1-3-9-39(10-4-1)17-19-41-13-7-15-49(37-41)43-21-25-45(26-22-43)51-33-29-47-32-36-54-52(34-30-48-31-35-53(51)55(47)56(48)54)46-27-23-44(24-28-46)50-16-8-14-42(38-50)20-18-40-11-5-2-6-12-40/h1-38H
InChIKeyXGUMIWIERMXFEB-UHFFFAOYSA-N
MW710.92 g/mol
LogP15.59
Rot. Bonds8

About 1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene

1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene (PubChem CID 123586598) has the molecular formula C56H38 and a molecular weight of 710.92 g/mol. Its IUPAC name is 1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene.

Molecular Properties

Compound Name1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene
PubChem CID123586598
Molecular FormulaC56H38
Molecular Weight710.92 g/mol
Exact Mass710.30
IUPAC Name1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene
SMILESC(=Cc1cccc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7cccc(C=Cc8ccccc8)c7)cc6)ccc6ccc3c4c65)cc2)c1)c1ccccc1
InChIInChI=1S/C56H38/c1-3-9-39(10-4-1)17-19-41-13-7-15-49(37-41)43-21-25-45(26-22-43)51-33-29-47-32-36-54-52(34-30-48-31-35-53(51)55(47)56(48)54)46-27-23-44(24-28-46)50-16-8-14-42(38-50)20-18-40-11-5-2-6-12-40/h1-38H
InChIKeyXGUMIWIERMXFEB-UHFFFAOYSA-N
XLogP15.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-(4,5-diphenylnaphthalen-1-yl)-6-(4-naphthalen-2-ylphenyl)pyrene
CID 123142819
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
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-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
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
9-phenyl-10-[4-[3-[2-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]anthracene
CID 58402256
1-[3-(2-phenylethenyl)phenyl]naphthalene
CID 72533477
1,6-bis(2,5-diphenylphenyl)-3-(4-phenylphenyl)pyrene
CID 140589968

Frequently Asked Questions

What is the IUPAC name of 1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene?
The IUPAC name of 1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene (CID 123586598) is 1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene.
What is the SMILES notation for 1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene?
The canonical SMILES for 1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene is C(=Cc1cccc(-c2ccc(-c3ccc4ccc5c(-c6ccc(-c7cccc(C=Cc8ccccc8)c7)cc6)ccc6ccc3c4c65)cc2)c1)c1ccccc1.
What is the InChIKey of 1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene?
The InChIKey is XGUMIWIERMXFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38/c1-3-9-39(10-4-1)17-19-41-13-7-15-49(37-41)43-21-25-45(26-22-43)51-33-29-47-32-36-54-52(34-30-48-31-35-53(51)55(47)56(48)54)46-27-23-44(24-28-46)50-16-8-14-42(38-50)20-18-40-11-5-2-6-12-40/h1-38H.
What are the key properties of 1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene?
1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene has a molecular weight of 710.92 g/mol, XLogP of 15.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[4-[3-(2-phenylethenyl)phenyl]phenyl]pyrene is sourced from PubChem (CID 123586598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).