3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole

C52H54Br2N2 — CID 42603707

IUPAC3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole
SMILESCCCCCCCCc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(Br)cc4c4cc(CCCCCCCC)ccc43)cc2)cc1
InChIInChI=1S/C52H54Br2N2/c1-3-5-7-9-11-13-15-37-17-29-49-45(33-37)47-35-41(53)23-31-51(47)55(49)43-25-19-39(20-26-43)40-21-27-44(28-22-40)56-50-30-18-38(16-14-12-10-8-6-4-2)34-46(50)48-36-42(54)24-32-52(48)56/h17-36H,3-16H2,1-2H3
InChIKeyDJHOFMKXQHLKFN-UHFFFAOYSA-N
MW866.83 g/mol
LogP16.88
Rot. Bonds17

About 3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole

3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole (PubChem CID 42603707) has the molecular formula C52H54Br2N2 and a molecular weight of 866.83 g/mol. Its IUPAC name is 3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole.

Molecular Properties

Compound Name3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole
PubChem CID42603707
Molecular FormulaC52H54Br2N2
Molecular Weight866.83 g/mol
Exact Mass864.27
IUPAC Name3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole
SMILESCCCCCCCCc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(Br)cc4c4cc(CCCCCCCC)ccc43)cc2)cc1
InChIInChI=1S/C52H54Br2N2/c1-3-5-7-9-11-13-15-37-17-29-49-45(33-37)47-35-41(53)23-31-51(47)55(49)43-25-19-39(20-26-43)40-21-27-44(28-22-40)56-50-30-18-38(16-14-12-10-8-6-4-2)34-46(50)48-36-42(54)24-32-52(48)56/h17-36H,3-16H2,1-2H3
InChIKeyDJHOFMKXQHLKFN-UHFFFAOYSA-N
XLogP16.88
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.83
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-Dibromo-9-ethylcarbazole
CID 631855
9-(4-Bromophenyl)carbazole
CID 22361390
3-{[4-(4-bromobenzyl)piperazin-1-yl]methyl}-9-ethyl-9H-carbazole
CID 1745029
9-Benzyl-3-bromo-9H-carbazole
CID 4379666
3,6-Dibromo-9-(4-bromophenyl)carbazole
CID 11059889
3-Bromo-9-phenylcarbazole
CID 18942624
3-Bromo-9-hexyl-9H-carbazole
CID 71354044
2,7-Dibromo-9-(4-bromophenyl)-9H-carbazole
CID 129317820
Utenpanium Chloride
CID 71526745
3-bromo-9-methyl-9H-carbazole
CID 2729031
3,6-Dibromo-9-phenylcarbazole
CID 11025791
4,4'-Bis(9H-carbazol-9-yl)biphenyl
CID 11248716

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole?
The IUPAC name of 3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole (CID 42603707) is 3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole.
What is the SMILES notation for 3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole?
The canonical SMILES for 3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole is CCCCCCCCc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(Br)cc4c4cc(CCCCCCCC)ccc43)cc2)cc1.
What is the InChIKey of 3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole?
The InChIKey is DJHOFMKXQHLKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54Br2N2/c1-3-5-7-9-11-13-15-37-17-29-49-45(33-37)47-35-41(53)23-31-51(47)55(49)43-25-19-39(20-26-43)40-21-27-44(28-22-40)56-50-30-18-38(16-14-12-10-8-6-4-2)34-46(50)48-36-42(54)24-32-52(48)56/h17-36H,3-16H2,1-2H3.
What are the key properties of 3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole?
3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole has a molecular weight of 866.83 g/mol, XLogP of 16.88, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-[4-[4-(3-bromo-6-octylcarbazol-9-yl)phenyl]phenyl]-6-octylcarbazole is sourced from PubChem (CID 42603707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).