2-pyren-1-ylperylene

C36H20 — CID 91500760

IUPAC2-pyren-1-ylperylene
SMILESc1cc2ccc3ccc(-c4cc5cccc6c7cccc8cccc(c(c4)c56)c87)c4ccc(c1)c2c34
InChIInChI=1S/C36H20/c1-5-22-13-14-24-15-17-27(31-18-16-23(6-1)33(22)36(24)31)26-19-25-9-4-11-29-28-10-2-7-21-8-3-12-30(34(21)28)32(20-26)35(25)29/h1-20H
InChIKeyMWCPBKSMRNHZAI-UHFFFAOYSA-N
MW452.56 g/mol
LogP10.30
Rot. Bonds1

About 2-pyren-1-ylperylene

2-pyren-1-ylperylene (PubChem CID 91500760) has the molecular formula C36H20 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-pyren-1-ylperylene.

Molecular Properties

Compound Name2-pyren-1-ylperylene
PubChem CID91500760
Molecular FormulaC36H20
Molecular Weight452.56 g/mol
Exact Mass452.16
IUPAC Name2-pyren-1-ylperylene
SMILESc1cc2ccc3ccc(-c4cc5cccc6c7cccc8cccc(c(c4)c56)c87)c4ccc(c1)c2c34
InChIInChI=1S/C36H20/c1-5-22-13-14-24-15-17-27(31-18-16-23(6-1)33(22)36(24)31)26-19-25-9-4-11-29-28-10-2-7-21-8-3-12-30(34(21)28)32(20-26)35(25)29/h1-20H
InChIKeyMWCPBKSMRNHZAI-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
CID 123745545
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
1-pyren-4-ylpyrene
CID 71343129
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
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737
1,8-di(pyren-1-yl)pyrene
CID 58915622
3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
1-[4-[5-(4-phenylphenyl)-3-pyren-1-ylnaphthalen-1-yl]naphthalen-2-yl]pyrene
CID 169303128

Frequently Asked Questions

What is the IUPAC name of 2-pyren-1-ylperylene?
The IUPAC name of 2-pyren-1-ylperylene (CID 91500760) is 2-pyren-1-ylperylene.
What is the SMILES notation for 2-pyren-1-ylperylene?
The canonical SMILES for 2-pyren-1-ylperylene is c1cc2ccc3ccc(-c4cc5cccc6c7cccc8cccc(c(c4)c56)c87)c4ccc(c1)c2c34.
What is the InChIKey of 2-pyren-1-ylperylene?
The InChIKey is MWCPBKSMRNHZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20/c1-5-22-13-14-24-15-17-27(31-18-16-23(6-1)33(22)36(24)31)26-19-25-9-4-11-29-28-10-2-7-21-8-3-12-30(34(21)28)32(20-26)35(25)29/h1-20H.
What are the key properties of 2-pyren-1-ylperylene?
2-pyren-1-ylperylene has a molecular weight of 452.56 g/mol, XLogP of 10.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-1-ylperylene is sourced from PubChem (CID 91500760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).