2-(8-pyren-2-ylnaphthalen-1-yl)pyrene

C42H24 — CID 13126696

IUPAC2-(8-pyren-2-ylnaphthalen-1-yl)pyrene
SMILESc1cc(-c2cc3ccc4cccc5ccc(c2)c3c45)c2c(-c3cc4ccc5cccc6ccc(c3)c4c56)cccc2c1
InChIInChI=1S/C42H24/c1-5-26-13-17-30-21-34(22-31-18-14-27(6-1)38(26)40(30)31)36-11-3-9-25-10-4-12-37(42(25)36)35-23-32-19-15-28-7-2-8-29-16-20-33(24-35)41(32)39(28)29/h1-24H
InChIKeyWNNBOXIALPDJBC-UHFFFAOYSA-N
MW528.65 g/mol
LogP11.97
Rot. Bonds2

About 2-(8-pyren-2-ylnaphthalen-1-yl)pyrene

2-(8-pyren-2-ylnaphthalen-1-yl)pyrene (PubChem CID 13126696) has the molecular formula C42H24 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-(8-pyren-2-ylnaphthalen-1-yl)pyrene.

Molecular Properties

Compound Name2-(8-pyren-2-ylnaphthalen-1-yl)pyrene
PubChem CID13126696
Molecular FormulaC42H24
Molecular Weight528.65 g/mol
Exact Mass528.19
IUPAC Name2-(8-pyren-2-ylnaphthalen-1-yl)pyrene
SMILESc1cc(-c2cc3ccc4cccc5ccc(c2)c3c45)c2c(-c3cc4ccc5cccc6ccc(c3)c4c56)cccc2c1
InChIInChI=1S/C42H24/c1-5-26-13-17-30-21-34(22-31-18-14-27(6-1)38(26)40(30)31)36-11-3-9-25-10-4-12-37(42(25)36)35-23-32-19-15-28-7-2-8-29-16-20-33(24-35)41(32)39(28)29/h1-24H
InChIKeyWNNBOXIALPDJBC-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

2-(4-pyren-2-ylphenyl)pyrene
CID 140856020
2-(2-ethenylphenyl)pyrene
CID 22250688
1,8-bis(6-phenylnaphthalen-2-yl)naphthalene
CID 123306043
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
2-pyren-1-ylperylene
CID 91500760
pyrene;dihydrobromide
CID 172822251
pyrene;zirconium
CID 175873743
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene
CID 160595993
fluoranthene
CID 139203734

Frequently Asked Questions

What is the IUPAC name of 2-(8-pyren-2-ylnaphthalen-1-yl)pyrene?
The IUPAC name of 2-(8-pyren-2-ylnaphthalen-1-yl)pyrene (CID 13126696) is 2-(8-pyren-2-ylnaphthalen-1-yl)pyrene.
What is the SMILES notation for 2-(8-pyren-2-ylnaphthalen-1-yl)pyrene?
The canonical SMILES for 2-(8-pyren-2-ylnaphthalen-1-yl)pyrene is c1cc(-c2cc3ccc4cccc5ccc(c2)c3c45)c2c(-c3cc4ccc5cccc6ccc(c3)c4c56)cccc2c1.
What is the InChIKey of 2-(8-pyren-2-ylnaphthalen-1-yl)pyrene?
The InChIKey is WNNBOXIALPDJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24/c1-5-26-13-17-30-21-34(22-31-18-14-27(6-1)38(26)40(30)31)36-11-3-9-25-10-4-12-37(42(25)36)35-23-32-19-15-28-7-2-8-29-16-20-33(24-35)41(32)39(28)29/h1-24H.
What are the key properties of 2-(8-pyren-2-ylnaphthalen-1-yl)pyrene?
2-(8-pyren-2-ylnaphthalen-1-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 2-(8-pyren-2-ylnaphthalen-1-yl)pyrene is sourced from PubChem (CID 13126696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).