2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene

C42H26Br2 — CID 142683584

IUPAC2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene
SMILESBrc1ccc(-c2c(-c3ccc(Br)cc3)c(-c3ccccc3)c3c4ccccc4c4ccccc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C42H26Br2/c43-31-23-19-29(20-24-31)37-38(30-21-25-32(44)26-22-30)40(28-13-5-2-6-14-28)42-36-18-10-8-16-34(36)33-15-7-9-17-35(33)41(42)39(37)27-11-3-1-4-12-27/h1-26H
InChIKeyUHEIWGQYMWXNSY-UHFFFAOYSA-N
MW690.48 g/mol
LogP13.34
Rot. Bonds4

About 2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene

2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene (PubChem CID 142683584) has the molecular formula C42H26Br2 and a molecular weight of 690.48 g/mol. Its IUPAC name is 2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene.

Molecular Properties

Compound Name2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene
PubChem CID142683584
Molecular FormulaC42H26Br2
Molecular Weight690.48 g/mol
Exact Mass688.04
IUPAC Name2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene
SMILESBrc1ccc(-c2c(-c3ccc(Br)cc3)c(-c3ccccc3)c3c4ccccc4c4ccccc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C42H26Br2/c43-31-23-19-29(20-24-31)37-38(30-21-25-32(44)26-22-30)40(28-13-5-2-6-14-28)42-36-18-10-8-16-34(36)33-15-7-9-17-35(33)41(42)39(37)27-11-3-1-4-12-27/h1-26H
InChIKeyUHEIWGQYMWXNSY-UHFFFAOYSA-N
XLogP13.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.48
LogP ≤ 513.34
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-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene
CID 123196771
1,2,3,4-tetrakis(4-fluorophenyl)triphenylene
CID 167529952
31,32-diphenylnonacyclo[16.14.0.02,9.03,8.010,17.011,16.019,30.022,29.023,28]dotriaconta-1(32),2(9),3,5,7,10(17),11,13,15,18,20,22(29),23,25,27,30-hexadecaene
CID 134945087
9-(4-bromophenyl)-1,5-dichloro-10-phenylanthracene
CID 160714288
2-(4-bromophenyl)-1,4-diphenylnaphthalene
CID 141481933
10-(4-bromophenyl)-2,9-diphenylanthracene
CID 130365947
9-[2-(4-bromophenyl)-3,4,5,6-tetraphenylphenyl]carbazole
CID 134517217
2-(4-bromophenyl)-5-phenanthren-9-yl-3,4-diphenylthiophene
CID 166509046
9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione
CID 134982818
12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline
CID 141398118
15,26-diphenylhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 123175805
2-bromo-9,10-diphenylanthracene
CID 22247163

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene?
The IUPAC name of 2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene (CID 142683584) is 2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene.
What is the SMILES notation for 2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene?
The canonical SMILES for 2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene is Brc1ccc(-c2c(-c3ccc(Br)cc3)c(-c3ccccc3)c3c4ccccc4c4ccccc4c3c2-c2ccccc2)cc1.
What is the InChIKey of 2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene?
The InChIKey is UHEIWGQYMWXNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26Br2/c43-31-23-19-29(20-24-31)37-38(30-21-25-32(44)26-22-30)40(28-13-5-2-6-14-28)42-36-18-10-8-16-34(36)33-15-7-9-17-35(33)41(42)39(37)27-11-3-1-4-12-27/h1-26H.
What are the key properties of 2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene?
2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene has a molecular weight of 690.48 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene is sourced from PubChem (CID 142683584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).