1,5-di(phenanthren-9-yl)pyrene

C44H26 — CID 155759767

IUPAC1,5-di(phenanthren-9-yl)pyrene
SMILESc1ccc2c(c1)cc(-c1cc3ccc(-c4cc5ccccc5c5ccccc45)c4ccc5cccc1c5c34)c1ccccc12
InChIInChI=1S/C44H26/c1-3-13-31-28(10-1)24-40(35-17-7-5-15-33(31)35)37-22-21-30-26-42(38-19-9-12-27-20-23-39(37)44(30)43(27)38)41-25-29-11-2-4-14-32(29)34-16-6-8-18-36(34)41/h1-26H
InChIKeyQCDXUHFUQGIXSG-UHFFFAOYSA-N
MW554.69 g/mol
LogP12.53
Rot. Bonds2

About 1,5-di(phenanthren-9-yl)pyrene

1,5-di(phenanthren-9-yl)pyrene (PubChem CID 155759767) has the molecular formula C44H26 and a molecular weight of 554.69 g/mol. Its IUPAC name is 1,5-di(phenanthren-9-yl)pyrene.

Molecular Properties

Compound Name1,5-di(phenanthren-9-yl)pyrene
PubChem CID155759767
Molecular FormulaC44H26
Molecular Weight554.69 g/mol
Exact Mass554.20
IUPAC Name1,5-di(phenanthren-9-yl)pyrene
SMILESc1ccc2c(c1)cc(-c1cc3ccc(-c4cc5ccccc5c5ccccc45)c4ccc5cccc1c5c34)c1ccccc12
InChIInChI=1S/C44H26/c1-3-13-31-28(10-1)24-40(35-17-7-5-15-33(31)35)37-22-21-30-26-42(38-19-9-12-27-20-23-39(37)44(30)43(27)38)41-25-29-11-2-4-14-32(29)34-16-6-8-18-36(34)41/h1-26H
InChIKeyQCDXUHFUQGIXSG-UHFFFAOYSA-N
XLogP12.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 512.53
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-pyren-4-ylpyrene
CID 71343129
1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 123229055
5-phenyl-1-(3-phenylnaphthalen-2-yl)pyrene
CID 91537355
1,8-di(pyren-1-yl)pyrene
CID 58915622
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
6-naphthalen-1-ylbenzo[c]phenanthrene
CID 123608674
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 158357725
4-phenanthren-9-ylheptacyclo[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 167410426
1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 59391009
3-methyl-1,6-dinaphthalen-1-ylpyrene
CID 142716789
9-naphthalen-1-ylphenanthrene
CID 20606742

Frequently Asked Questions

What is the IUPAC name of 1,5-di(phenanthren-9-yl)pyrene?
The IUPAC name of 1,5-di(phenanthren-9-yl)pyrene (CID 155759767) is 1,5-di(phenanthren-9-yl)pyrene.
What is the SMILES notation for 1,5-di(phenanthren-9-yl)pyrene?
The canonical SMILES for 1,5-di(phenanthren-9-yl)pyrene is c1ccc2c(c1)cc(-c1cc3ccc(-c4cc5ccccc5c5ccccc45)c4ccc5cccc1c5c34)c1ccccc12.
What is the InChIKey of 1,5-di(phenanthren-9-yl)pyrene?
The InChIKey is QCDXUHFUQGIXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26/c1-3-13-31-28(10-1)24-40(35-17-7-5-15-33(31)35)37-22-21-30-26-42(38-19-9-12-27-20-23-39(37)44(30)43(27)38)41-25-29-11-2-4-14-32(29)34-16-6-8-18-36(34)41/h1-26H.
What are the key properties of 1,5-di(phenanthren-9-yl)pyrene?
1,5-di(phenanthren-9-yl)pyrene has a molecular weight of 554.69 g/mol, XLogP of 12.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-di(phenanthren-9-yl)pyrene is sourced from PubChem (CID 155759767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).