4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole

C34H42Br2N2S2 — CID 122363279

IUPAC4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole
SMILESCCCCCCCCc1ccc(-c2nc(Br)c(-c3sc(-c4ccc(CCCCCCCC)cc4)nc3Br)s2)cc1
InChIInChI=1S/C34H42Br2N2S2/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)33-37-31(35)29(39-33)30-32(36)38-34(40-30)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyANIHQJTVBYVCPF-UHFFFAOYSA-N
MW702.67 g/mol
LogP12.93
Rot. Bonds17

About 4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole

4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole (PubChem CID 122363279) has the molecular formula C34H42Br2N2S2 and a molecular weight of 702.67 g/mol. Its IUPAC name is 4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole
PubChem CID122363279
Molecular FormulaC34H42Br2N2S2
Molecular Weight702.67 g/mol
Exact Mass700.12
IUPAC Name4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole
SMILESCCCCCCCCc1ccc(-c2nc(Br)c(-c3sc(-c4ccc(CCCCCCCC)cc4)nc3Br)s2)cc1
InChIInChI=1S/C34H42Br2N2S2/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)33-37-31(35)29(39-33)30-32(36)38-34(40-30)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyANIHQJTVBYVCPF-UHFFFAOYSA-N
XLogP12.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.67
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
CID 101033956
2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole
CID 54340876
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 59147599
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 59514665
1-pentadecyl-4-phenylbenzene
CID 57166115
2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
CID 15332709
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole?
The IUPAC name of 4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole (CID 122363279) is 4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole?
The canonical SMILES for 4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole is CCCCCCCCc1ccc(-c2nc(Br)c(-c3sc(-c4ccc(CCCCCCCC)cc4)nc3Br)s2)cc1.
What is the InChIKey of 4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole?
The InChIKey is ANIHQJTVBYVCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Br2N2S2/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)33-37-31(35)29(39-33)30-32(36)38-34(40-30)28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3.
What are the key properties of 4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole?
4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole has a molecular weight of 702.67 g/mol, XLogP of 12.93, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole is sourced from PubChem (CID 122363279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).