1,8-di(pyren-1-yl)pyrene

C48H26 — CID 58915622

IUPAC1,8-di(pyren-1-yl)pyrene
SMILESc1cc2ccc3ccc(-c4ccc5ccc6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)c7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C48H26/c1-3-27-7-9-31-13-19-35(39-23-17-29(5-1)43(27)45(31)39)37-21-15-33-11-12-34-16-22-38(42-26-25-41(37)47(33)48(34)42)36-20-14-32-10-8-28-4-2-6-30-18-24-40(36)46(32)44(28)30/h1-26H
InChIKeyAWXRHAJJTTYNOE-UHFFFAOYSA-N
MW602.74 g/mol
LogP13.71
Rot. Bonds2

About 1,8-di(pyren-1-yl)pyrene

1,8-di(pyren-1-yl)pyrene (PubChem CID 58915622) has the molecular formula C48H26 and a molecular weight of 602.74 g/mol. Its IUPAC name is 1,8-di(pyren-1-yl)pyrene.

Molecular Properties

Compound Name1,8-di(pyren-1-yl)pyrene
PubChem CID58915622
Molecular FormulaC48H26
Molecular Weight602.74 g/mol
Exact Mass602.20
IUPAC Name1,8-di(pyren-1-yl)pyrene
SMILESc1cc2ccc3ccc(-c4ccc5ccc6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)c7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C48H26/c1-3-27-7-9-31-13-19-35(39-23-17-29(5-1)43(27)45(31)39)37-21-15-33-11-12-34-16-22-38(42-26-25-41(37)47(33)48(34)42)36-20-14-32-10-8-28-4-2-6-30-18-24-40(36)46(32)44(28)30/h1-26H
InChIKeyAWXRHAJJTTYNOE-UHFFFAOYSA-N
XLogP13.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 513.71
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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CID 71343129
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
CID 160688990
1-(8-bromonaphthalen-1-yl)pyrene
CID 102029905
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
6-[5-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)naphthalen-1-yl]pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845176
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
3-pyren-1-yl-2H-azirine
CID 122207976
(2-pyren-1-ylphenyl)boronic acid
CID 87586549
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756

Frequently Asked Questions

What is the IUPAC name of 1,8-di(pyren-1-yl)pyrene?
The IUPAC name of 1,8-di(pyren-1-yl)pyrene (CID 58915622) is 1,8-di(pyren-1-yl)pyrene.
What is the SMILES notation for 1,8-di(pyren-1-yl)pyrene?
The canonical SMILES for 1,8-di(pyren-1-yl)pyrene is c1cc2ccc3ccc(-c4ccc5ccc6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)c7ccc4c5c67)c4ccc(c1)c2c34.
What is the InChIKey of 1,8-di(pyren-1-yl)pyrene?
The InChIKey is AWXRHAJJTTYNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26/c1-3-27-7-9-31-13-19-35(39-23-17-29(5-1)43(27)45(31)39)37-21-15-33-11-12-34-16-22-38(42-26-25-41(37)47(33)48(34)42)36-20-14-32-10-8-28-4-2-6-30-18-24-40(36)46(32)44(28)30/h1-26H.
What are the key properties of 1,8-di(pyren-1-yl)pyrene?
1,8-di(pyren-1-yl)pyrene has a molecular weight of 602.74 g/mol, XLogP of 13.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-di(pyren-1-yl)pyrene is sourced from PubChem (CID 58915622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).