4-(7-pyren-4-ylnaphthalen-2-yl)pyrene

C42H24 — CID 59805090

IUPAC4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
SMILESc1cc2ccc3cccc4c(-c5ccc6ccc(-c7cc8cccc9ccc%10cccc7c%10c98)cc6c5)cc(c1)c2c34
InChIInChI=1S/C42H24/c1-5-26-15-17-28-7-3-11-35-37(23-32(9-1)39(26)41(28)35)30-19-13-25-14-20-31(22-34(25)21-30)38-24-33-10-2-6-27-16-18-29-8-4-12-36(38)42(29)40(27)33/h1-24H
InChIKeyLYJFECKGTBKVMZ-UHFFFAOYSA-N
MW528.65 g/mol
LogP11.97
Rot. Bonds2

About 4-(7-pyren-4-ylnaphthalen-2-yl)pyrene

4-(7-pyren-4-ylnaphthalen-2-yl)pyrene (PubChem CID 59805090) has the molecular formula C42H24 and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-(7-pyren-4-ylnaphthalen-2-yl)pyrene.

Molecular Properties

Compound Name4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
PubChem CID59805090
Molecular FormulaC42H24
Molecular Weight528.65 g/mol
Exact Mass528.19
IUPAC Name4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
SMILESc1cc2ccc3cccc4c(-c5ccc6ccc(-c7cc8cccc9ccc%10cccc7c%10c98)cc6c5)cc(c1)c2c34
InChIInChI=1S/C42H24/c1-5-26-15-17-28-7-3-11-35-37(23-32(9-1)39(26)41(28)35)30-19-13-25-14-20-31(22-34(25)21-30)38-24-33-10-2-6-27-16-18-29-8-4-12-36(38)42(29)40(27)33/h1-24H
InChIKeyLYJFECKGTBKVMZ-UHFFFAOYSA-N
XLogP11.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 511.97
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-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
CID 59805106
2-(3-pyren-4-ylphenyl)pyrene
CID 168812649
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
2-[7-(2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaenyl)naphthalen-2-yl]hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
CID 59805094
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
5-(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)benzo[c]phenanthrene
CID 123689290
1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
CID 59993826
1-pyren-4-ylpyrene
CID 71343129
3-(7-benzo[k]fluoranthen-3-ylnaphthalen-2-yl)benzo[k]fluoranthene
CID 59805129
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
1-(6-bromonaphthalen-2-yl)pyrene
CID 58894948
5-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58037147

Frequently Asked Questions

What is the IUPAC name of 4-(7-pyren-4-ylnaphthalen-2-yl)pyrene?
The IUPAC name of 4-(7-pyren-4-ylnaphthalen-2-yl)pyrene (CID 59805090) is 4-(7-pyren-4-ylnaphthalen-2-yl)pyrene.
What is the SMILES notation for 4-(7-pyren-4-ylnaphthalen-2-yl)pyrene?
The canonical SMILES for 4-(7-pyren-4-ylnaphthalen-2-yl)pyrene is c1cc2ccc3cccc4c(-c5ccc6ccc(-c7cc8cccc9ccc%10cccc7c%10c98)cc6c5)cc(c1)c2c34.
What is the InChIKey of 4-(7-pyren-4-ylnaphthalen-2-yl)pyrene?
The InChIKey is LYJFECKGTBKVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24/c1-5-26-15-17-28-7-3-11-35-37(23-32(9-1)39(26)41(28)35)30-19-13-25-14-20-31(22-34(25)21-30)38-24-33-10-2-6-27-16-18-29-8-4-12-36(38)42(29)40(27)33/h1-24H.
What are the key properties of 4-(7-pyren-4-ylnaphthalen-2-yl)pyrene?
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene has a molecular weight of 528.65 g/mol, XLogP of 11.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-pyren-4-ylnaphthalen-2-yl)pyrene is sourced from PubChem (CID 59805090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).