1-bromopyrene;3,4,10,11-tetrahydrochrysene

C34H25Br — CID 174487040

IUPAC1-bromopyrene;3,4,10,11-tetrahydrochrysene
SMILESBrc1ccc2ccc3cccc4ccc1c2c34.C1=CCc2c3c(ccc2=C1)=C1CCC=CC1=CC3
InChIInChI=1S/C18H16.C16H9Br/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-3,5-6,9-11H,4,7-8,12H2;1-9H
InChIKeyOGKZIWUKBYWNLK-UHFFFAOYSA-N
MW513.48 g/mol
LogP7.91
Rot. Bonds

About 1-bromopyrene;3,4,10,11-tetrahydrochrysene

1-bromopyrene;3,4,10,11-tetrahydrochrysene (PubChem CID 174487040) has the molecular formula C34H25Br and a molecular weight of 513.48 g/mol. Its IUPAC name is 1-bromopyrene;3,4,10,11-tetrahydrochrysene.

Molecular Properties

Compound Name1-bromopyrene;3,4,10,11-tetrahydrochrysene
PubChem CID174487040
Molecular FormulaC34H25Br
Molecular Weight513.48 g/mol
Exact Mass512.11
IUPAC Name1-bromopyrene;3,4,10,11-tetrahydrochrysene
SMILESBrc1ccc2ccc3cccc4ccc1c2c34.C1=CCc2c3c(ccc2=C1)=C1CCC=CC1=CC3
InChIInChI=1S/C18H16.C16H9Br/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-3,5-6,9-11H,4,7-8,12H2;1-9H
InChIKeyOGKZIWUKBYWNLK-UHFFFAOYSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 57.91
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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Frequently Asked Questions

What is the IUPAC name of 1-bromopyrene;3,4,10,11-tetrahydrochrysene?
The IUPAC name of 1-bromopyrene;3,4,10,11-tetrahydrochrysene (CID 174487040) is 1-bromopyrene;3,4,10,11-tetrahydrochrysene.
What is the SMILES notation for 1-bromopyrene;3,4,10,11-tetrahydrochrysene?
The canonical SMILES for 1-bromopyrene;3,4,10,11-tetrahydrochrysene is Brc1ccc2ccc3cccc4ccc1c2c34.C1=CCc2c3c(ccc2=C1)=C1CCC=CC1=CC3.
What is the InChIKey of 1-bromopyrene;3,4,10,11-tetrahydrochrysene?
The InChIKey is OGKZIWUKBYWNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C16H9Br/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-3,5-6,9-11H,4,7-8,12H2;1-9H.
What are the key properties of 1-bromopyrene;3,4,10,11-tetrahydrochrysene?
1-bromopyrene;3,4,10,11-tetrahydrochrysene has a molecular weight of 513.48 g/mol, XLogP of 7.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopyrene;3,4,10,11-tetrahydrochrysene is sourced from PubChem (CID 174487040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).