2-(3-pyren-4-ylphenyl)pyrene

C38H22 — CID 168812649

IUPAC2-(3-pyren-4-ylphenyl)pyrene
SMILESc1cc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc(-c2cc3cccc4ccc5cccc2c5c43)c1
InChIInChI=1S/C38H22/c1-5-23-15-17-30-20-32(21-31-18-16-24(6-1)35(23)37(30)31)27-9-3-10-28(19-27)34-22-29-11-2-7-25-13-14-26-8-4-12-33(34)38(26)36(25)29/h1-22H
InChIKeyWOLPNRMQVJJDGZ-UHFFFAOYSA-N
MW478.59 g/mol
LogP10.82
Rot. Bonds2

About 2-(3-pyren-4-ylphenyl)pyrene

2-(3-pyren-4-ylphenyl)pyrene (PubChem CID 168812649) has the molecular formula C38H22 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-(3-pyren-4-ylphenyl)pyrene.

Molecular Properties

Compound Name2-(3-pyren-4-ylphenyl)pyrene
PubChem CID168812649
Molecular FormulaC38H22
Molecular Weight478.59 g/mol
Exact Mass478.17
IUPAC Name2-(3-pyren-4-ylphenyl)pyrene
SMILESc1cc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc(-c2cc3cccc4ccc5cccc2c5c43)c1
InChIInChI=1S/C38H22/c1-5-23-15-17-30-20-32(21-31-18-16-24(6-1)35(23)37(30)31)27-9-3-10-28(19-27)34-22-29-11-2-7-25-13-14-26-8-4-12-33(34)38(26)36(25)29/h1-22H
InChIKeyWOLPNRMQVJJDGZ-UHFFFAOYSA-N
XLogP10.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 510.82
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

4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
5-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58037147
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
4-naphthalen-2-yl-9-(3-naphthalen-2-ylphenyl)phenanthrene
CID 59638749
4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
CID 59805106
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
1-pyren-4-ylpyrene
CID 71343129
5-[3-(3-fluoranthen-2-ylphenyl)phenyl]benzo[c]phenanthrene
CID 140801778
5-phenyl-1-(3-phenylnaphthalen-2-yl)pyrene
CID 91537355
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyren-4-ylphenyl)pyrene?
The IUPAC name of 2-(3-pyren-4-ylphenyl)pyrene (CID 168812649) is 2-(3-pyren-4-ylphenyl)pyrene.
What is the SMILES notation for 2-(3-pyren-4-ylphenyl)pyrene?
The canonical SMILES for 2-(3-pyren-4-ylphenyl)pyrene is c1cc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc(-c2cc3cccc4ccc5cccc2c5c43)c1.
What is the InChIKey of 2-(3-pyren-4-ylphenyl)pyrene?
The InChIKey is WOLPNRMQVJJDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22/c1-5-23-15-17-30-20-32(21-31-18-16-24(6-1)35(23)37(30)31)27-9-3-10-28(19-27)34-22-29-11-2-7-25-13-14-26-8-4-12-33(34)38(26)36(25)29/h1-22H.
What are the key properties of 2-(3-pyren-4-ylphenyl)pyrene?
2-(3-pyren-4-ylphenyl)pyrene has a molecular weight of 478.59 g/mol, XLogP of 10.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyren-4-ylphenyl)pyrene is sourced from PubChem (CID 168812649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).