2-bromo-5,5-diphenyl-4H-pyrene

C28H19Br — CID 172785519

IUPAC2-bromo-5,5-diphenyl-4H-pyrene
SMILESBrc1cc2c3c(ccc4cccc(c43)C(c3ccccc3)(c3ccccc3)C2)c1
InChIInChI=1S/C28H19Br/c29-24-16-20-15-14-19-8-7-13-25-27(19)26(20)21(17-24)18-28(25,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-17H,18H2
InChIKeyOVKGMPDOJVQYBU-UHFFFAOYSA-N
MW435.36 g/mol
LogP7.65
Rot. Bonds2

About 2-bromo-5,5-diphenyl-4H-pyrene

2-bromo-5,5-diphenyl-4H-pyrene (PubChem CID 172785519) has the molecular formula C28H19Br and a molecular weight of 435.36 g/mol. Its IUPAC name is 2-bromo-5,5-diphenyl-4H-pyrene.

Molecular Properties

Compound Name2-bromo-5,5-diphenyl-4H-pyrene
PubChem CID172785519
Molecular FormulaC28H19Br
Molecular Weight435.36 g/mol
Exact Mass434.07
IUPAC Name2-bromo-5,5-diphenyl-4H-pyrene
SMILESBrc1cc2c3c(ccc4cccc(c43)C(c3ccccc3)(c3ccccc3)C2)c1
InChIInChI=1S/C28H19Br/c29-24-16-20-15-14-19-8-7-13-25-27(19)26(20)21(17-24)18-28(25,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-17H,18H2
InChIKeyOVKGMPDOJVQYBU-UHFFFAOYSA-N
XLogP7.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.36
LogP ≤ 57.65
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-[4-(4-amino-3-chlorophenyl)-5H-pyren-4-yl]-2-chloroaniline
CID 157458138
5'-bromospiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]
CID 153308816
2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]-5H-pyren-4-yl]phenoxy]methyl]oxirane
CID 172796881
4-[1-(4-hydroxy-3,5-dimethylphenyl)-2H-acenaphthylen-1-yl]-2,6-dimethylphenol
CID 59746012
7-(3-bromophenyl)-7-phenylbenzo[a]phenalene
CID 134352385
10-bromo-7,7-diphenylbenzo[a]phenalene
CID 118532999
4-phenyl-N-(4-phenylphenyl)-N-[4-[3-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]phenyl]aniline
CID 129230929
3-[4-[10-[4-(3,5-diphenylphenyl)phenyl]anthracen-9-yl]phenyl]-15,15-diphenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 59702614
N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline
CID 129230942
17,17-diphenylhexacyclo[11.9.1.114,18.03,8.09,23.022,24]tetracosa-1,3,5,7,9(23),10,12,14,18,20,22(24)-undecaene
CID 139779261
2-[(1R)-2-methylidene-1-phenylcyclopropyl]naphthalene
CID 102141130
3-bromo-15,15-dimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;1-bromo-4-iodobenzene;15,15-dimethyl-N-(4-phenylphenyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine;iodomethane;molecular bromine;4-phenylaniline;bis(tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene);bis(tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene)
CID 159145335

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,5-diphenyl-4H-pyrene?
The IUPAC name of 2-bromo-5,5-diphenyl-4H-pyrene (CID 172785519) is 2-bromo-5,5-diphenyl-4H-pyrene.
What is the SMILES notation for 2-bromo-5,5-diphenyl-4H-pyrene?
The canonical SMILES for 2-bromo-5,5-diphenyl-4H-pyrene is Brc1cc2c3c(ccc4cccc(c43)C(c3ccccc3)(c3ccccc3)C2)c1.
What is the InChIKey of 2-bromo-5,5-diphenyl-4H-pyrene?
The InChIKey is OVKGMPDOJVQYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Br/c29-24-16-20-15-14-19-8-7-13-25-27(19)26(20)21(17-24)18-28(25,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-17H,18H2.
What are the key properties of 2-bromo-5,5-diphenyl-4H-pyrene?
2-bromo-5,5-diphenyl-4H-pyrene has a molecular weight of 435.36 g/mol, XLogP of 7.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,5-diphenyl-4H-pyrene is sourced from PubChem (CID 172785519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).