2,2-dibromo-1,3,4-triphenyl-1H-triphenylene

C36H24Br2 — CID 165178513

IUPAC2,2-dibromo-1,3,4-triphenyl-1H-triphenylene
SMILESBrC1(Br)C(c2ccccc2)=C(c2ccccc2)c2c(c3ccccc3c3ccccc23)C1c1ccccc1
InChIInChI=1S/C36H24Br2/c37-36(38)34(25-16-6-2-7-17-25)31(24-14-4-1-5-15-24)32-29-22-12-10-20-27(29)28-21-11-13-23-30(28)33(32)35(36)26-18-8-3-9-19-26/h1-23,35H
InChIKeyMMVPKBBIZRMVAV-UHFFFAOYSA-N
MW616.40 g/mol
LogP10.58
Rot. Bonds3

About 2,2-dibromo-1,3,4-triphenyl-1H-triphenylene

2,2-dibromo-1,3,4-triphenyl-1H-triphenylene (PubChem CID 165178513) has the molecular formula C36H24Br2 and a molecular weight of 616.40 g/mol. Its IUPAC name is 2,2-dibromo-1,3,4-triphenyl-1H-triphenylene.

Molecular Properties

Compound Name2,2-dibromo-1,3,4-triphenyl-1H-triphenylene
PubChem CID165178513
Molecular FormulaC36H24Br2
Molecular Weight616.40 g/mol
Exact Mass614.02
IUPAC Name2,2-dibromo-1,3,4-triphenyl-1H-triphenylene
SMILESBrC1(Br)C(c2ccccc2)=C(c2ccccc2)c2c(c3ccccc3c3ccccc23)C1c1ccccc1
InChIInChI=1S/C36H24Br2/c37-36(38)34(25-16-6-2-7-17-25)31(24-14-4-1-5-15-24)32-29-22-12-10-20-27(29)28-21-11-13-23-30(28)33(32)35(36)26-18-8-3-9-19-26/h1-23,35H
InChIKeyMMVPKBBIZRMVAV-UHFFFAOYSA-N
XLogP10.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.40
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene
CID 166636761
9-phenyl-10-[4-(6-phenylcyclohexa-2,4-dien-1-yl)phenyl]anthracene
CID 141282251
1,2-dibromo-3,8-diphenyl-1,2-dihydrocyclobuta[b]naphthalene
CID 4131074
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2,4,6-triphenyl-5-phenyldiazenylcyclohexa-1,3-diene-1,3,5-triamine
CID 57365032
methane;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 143224896
ethane;5,6,11,12-tetraphenyltetracene
CID 91142519
2,3-dibromo-4-phenylnaphthalen-1-ol
CID 12675705
CID 173257696
CID 173257696
1,1,2,3,4-pentakis-phenyl-2H-naphthalene
CID 102532402
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
2-[10-(4-phenylphenyl)anthracen-9-yl]triphenylene
CID 59583037

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1,3,4-triphenyl-1H-triphenylene?
The IUPAC name of 2,2-dibromo-1,3,4-triphenyl-1H-triphenylene (CID 165178513) is 2,2-dibromo-1,3,4-triphenyl-1H-triphenylene.
What is the SMILES notation for 2,2-dibromo-1,3,4-triphenyl-1H-triphenylene?
The canonical SMILES for 2,2-dibromo-1,3,4-triphenyl-1H-triphenylene is BrC1(Br)C(c2ccccc2)=C(c2ccccc2)c2c(c3ccccc3c3ccccc23)C1c1ccccc1.
What is the InChIKey of 2,2-dibromo-1,3,4-triphenyl-1H-triphenylene?
The InChIKey is MMVPKBBIZRMVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Br2/c37-36(38)34(25-16-6-2-7-17-25)31(24-14-4-1-5-15-24)32-29-22-12-10-20-27(29)28-21-11-13-23-30(28)33(32)35(36)26-18-8-3-9-19-26/h1-23,35H.
What are the key properties of 2,2-dibromo-1,3,4-triphenyl-1H-triphenylene?
2,2-dibromo-1,3,4-triphenyl-1H-triphenylene has a molecular weight of 616.40 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1,3,4-triphenyl-1H-triphenylene is sourced from PubChem (CID 165178513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).