3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole

C44H42Br2N4 — CID 132603981

IUPAC3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole
SMILESCCCCCCn1c2ccccc2c2cc(-c3nc4c(Br)ccc(Br)c4nc3-c3ccc4c(c3)c3ccccc3n4CCCCCC)ccc21
InChIInChI=1S/C44H42Br2N4/c1-3-5-7-13-25-49-37-17-11-9-15-31(37)33-27-29(19-23-39(33)49)41-42(48-44-36(46)22-21-35(45)43(44)47-41)30-20-24-40-34(28-30)32-16-10-12-18-38(32)50(40)26-14-8-6-4-2/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3
InChIKeyZHWOCLBRIKIKHV-UHFFFAOYSA-N
MW786.66 g/mol
LogP13.87
Rot. Bonds12

About 3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole

3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole (PubChem CID 132603981) has the molecular formula C44H42Br2N4 and a molecular weight of 786.66 g/mol. Its IUPAC name is 3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole.

Molecular Properties

Compound Name3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole
PubChem CID132603981
Molecular FormulaC44H42Br2N4
Molecular Weight786.66 g/mol
Exact Mass784.18
IUPAC Name3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole
SMILESCCCCCCn1c2ccccc2c2cc(-c3nc4c(Br)ccc(Br)c4nc3-c3ccc4c(c3)c3ccccc3n4CCCCCC)ccc21
InChIInChI=1S/C44H42Br2N4/c1-3-5-7-13-25-49-37-17-11-9-15-31(37)33-27-29(19-23-39(33)49)41-42(48-44-36(46)22-21-35(45)43(44)47-41)30-20-24-40-34(28-30)32-16-10-12-18-38(32)50(40)26-14-8-6-4-2/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3
InChIKeyZHWOCLBRIKIKHV-UHFFFAOYSA-N
XLogP13.87
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.66
LogP ≤ 513.87
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

CID 163999637
CID 163999637
9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole
CID 122216627
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
benzene;9-octylcarbazole
CID 175067369
9-[6-(4,7-dibromobenzotriazol-2-yl)hexyl]carbazole
CID 102467763
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
3-naphthalen-1-yl-9-[6-(3-naphthalen-1-ylcarbazol-9-yl)hexyl]carbazole
CID 102196206
2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 134884813
1,2-dibromo-9-hexylcarbazole
CID 141427471
1-bromo-9-heptadecylcarbazole
CID 174836685
(9-dodecylcarbazol-3-yl)methanol
CID 151995019

Frequently Asked Questions

What is the IUPAC name of 3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole?
The IUPAC name of 3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole (CID 132603981) is 3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole.
What is the SMILES notation for 3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole?
The canonical SMILES for 3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole is CCCCCCn1c2ccccc2c2cc(-c3nc4c(Br)ccc(Br)c4nc3-c3ccc4c(c3)c3ccccc3n4CCCCCC)ccc21.
What is the InChIKey of 3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole?
The InChIKey is ZHWOCLBRIKIKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42Br2N4/c1-3-5-7-13-25-49-37-17-11-9-15-31(37)33-27-29(19-23-39(33)49)41-42(48-44-36(46)22-21-35(45)43(44)47-41)30-20-24-40-34(28-30)32-16-10-12-18-38(32)50(40)26-14-8-6-4-2/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3.
What are the key properties of 3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole?
3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole has a molecular weight of 786.66 g/mol, XLogP of 13.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,8-dibromo-3-(9-hexylcarbazol-3-yl)quinoxalin-2-yl]-9-hexylcarbazole is sourced from PubChem (CID 132603981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).