1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene

C36H22Br2 — CID 143938198

IUPAC1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene
SMILESBrc1cc(-c2ccc3c(c2)C=CCC3)c2ccc3c(Br)cc(-c4ccc5ccccc5c4)c4ccc1c2c34
InChIInChI=1S/C36H22Br2/c37-33-19-31(25-11-9-21-5-1-3-7-23(21)17-25)27-13-15-30-34(38)20-32(28-14-16-29(33)35(27)36(28)30)26-12-10-22-6-2-4-8-24(22)18-26/h1,3-5,7-20H,2,6H2
InChIKeyBEXSCEGSICMLRS-UHFFFAOYSA-N
MW614.38 g/mol
LogP11.56
Rot. Bonds2

About 1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene

1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene (PubChem CID 143938198) has the molecular formula C36H22Br2 and a molecular weight of 614.38 g/mol. Its IUPAC name is 1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene.

Molecular Properties

Compound Name1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene
PubChem CID143938198
Molecular FormulaC36H22Br2
Molecular Weight614.38 g/mol
Exact Mass612.01
IUPAC Name1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene
SMILESBrc1cc(-c2ccc3c(c2)C=CCC3)c2ccc3c(Br)cc(-c4ccc5ccccc5c4)c4ccc1c2c34
InChIInChI=1S/C36H22Br2/c37-33-19-31(25-11-9-21-5-1-3-7-23(21)17-25)27-13-15-30-34(38)20-32(28-14-16-29(33)35(27)36(28)30)26-12-10-22-6-2-4-8-24(22)18-26/h1,3-5,7-20H,2,6H2
InChIKeyBEXSCEGSICMLRS-UHFFFAOYSA-N
XLogP11.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.38
LogP ≤ 511.56
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-(5,6-dihydronaphthalen-2-yl)-5-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 167235326
6-(3-bromophenyl)-1,2-dihydronaphthalene
CID 143742430
N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine
CID 89086114
2-N-(5,6-dihydronaphthalen-2-yl)-2-N,6-N,6-N-trinaphthalen-2-yl-9,10-diphenylanthracene-2,6-diamine
CID 89188215
N-[4-[4-[4-[5,6-dihydronaphthalen-2-yl(naphthalen-1-yl)amino]phenyl]phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-2-amine
CID 131995520
1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 143933955
2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile
CID 146332284
2-N-cyclohexa-1,5-dien-1-yl-9-(5,6-dihydronaphthalen-2-yl)-10-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
CID 88562951
18'-(5,6-dihydronaphthalen-2-yl)-5'-naphthalen-2-ylspiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene]
CID 144772650
4-(5,6-dihydronaphthalen-2-yl)-6-[4-(2-methyl-1,2-dihydroquinolin-8-yl)phenyl]-2-naphthalen-2-ylbenzo[h]quinoline
CID 163583047
4-(5,6-dihydronaphthalen-2-yl)-6-naphthalen-1-ylpyrimidine
CID 144884357
2-dibenzofuran-1-yl-4-[6-(5,6-dihydronaphthalen-2-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 170129630

Frequently Asked Questions

What is the IUPAC name of 1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene?
The IUPAC name of 1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene (CID 143938198) is 1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene.
What is the SMILES notation for 1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene?
The canonical SMILES for 1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene is Brc1cc(-c2ccc3c(c2)C=CCC3)c2ccc3c(Br)cc(-c4ccc5ccccc5c4)c4ccc1c2c34.
What is the InChIKey of 1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene?
The InChIKey is BEXSCEGSICMLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22Br2/c37-33-19-31(25-11-9-21-5-1-3-7-23(21)17-25)27-13-15-30-34(38)20-32(28-14-16-29(33)35(27)36(28)30)26-12-10-22-6-2-4-8-24(22)18-26/h1,3-5,7-20H,2,6H2.
What are the key properties of 1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene?
1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene has a molecular weight of 614.38 g/mol, XLogP of 11.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibromo-3-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylpyrene is sourced from PubChem (CID 143938198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).