3,6-dibromobenzo[b]triphenylene

C22H12Br2 — CID 155269401

IUPAC3,6-dibromobenzo[b]triphenylene
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1c1cc3ccccc3cc21
InChIInChI=1S/C22H12Br2/c23-15-5-7-17-19-9-13-3-1-2-4-14(13)10-20(19)18-8-6-16(24)12-22(18)21(17)11-15/h1-12H
InChIKeyPEDKINZMTSAHRZ-UHFFFAOYSA-N
MW436.15 g/mol
LogP7.82
Rot. Bonds

About 3,6-dibromobenzo[b]triphenylene

3,6-dibromobenzo[b]triphenylene (PubChem CID 155269401) has the molecular formula C22H12Br2 and a molecular weight of 436.15 g/mol. Its IUPAC name is 3,6-dibromobenzo[b]triphenylene.

Molecular Properties

Compound Name3,6-dibromobenzo[b]triphenylene
PubChem CID155269401
Molecular FormulaC22H12Br2
Molecular Weight436.15 g/mol
Exact Mass433.93
IUPAC Name3,6-dibromobenzo[b]triphenylene
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1c1cc3ccccc3cc21
InChIInChI=1S/C22H12Br2/c23-15-5-7-17-19-9-13-3-1-2-4-14(13)10-20(19)18-8-6-16(24)12-22(18)21(17)11-15/h1-12H
InChIKeyPEDKINZMTSAHRZ-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.15
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842
2-bromonaphthalene
CID 50940586
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
nonacyclo[18.14.0.02,17.05,16.06,15.08,13.021,32.022,31.024,29]tetratriaconta-1(20),2(17),3,5(16),6,8,10,12,14,18,21(32),22,24,26,28,30,33-heptadecaene
CID 166446594
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
6,10-dibromophenanthren-9-amine
CID 171782215
7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155318564
10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 89308355
10-bromophenanthro[9,10-b]pyrazine
CID 58224572
11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene
CID 58151215
2-bromotriphenylene;triphenylen-2-ylboronic acid
CID 160518339

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromobenzo[b]triphenylene?
The IUPAC name of 3,6-dibromobenzo[b]triphenylene (CID 155269401) is 3,6-dibromobenzo[b]triphenylene.
What is the SMILES notation for 3,6-dibromobenzo[b]triphenylene?
The canonical SMILES for 3,6-dibromobenzo[b]triphenylene is Brc1ccc2c(c1)c1cc(Br)ccc1c1cc3ccccc3cc21.
What is the InChIKey of 3,6-dibromobenzo[b]triphenylene?
The InChIKey is PEDKINZMTSAHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2/c23-15-5-7-17-19-9-13-3-1-2-4-14(13)10-20(19)18-8-6-16(24)12-22(18)21(17)11-15/h1-12H.
What are the key properties of 3,6-dibromobenzo[b]triphenylene?
3,6-dibromobenzo[b]triphenylene has a molecular weight of 436.15 g/mol, XLogP of 7.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromobenzo[b]triphenylene is sourced from PubChem (CID 155269401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).