7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole

C54H52Br2N2 — CID 142373888

IUPAC7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole
SMILESCCCCCCc1cc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc(C)c(Br)cc4CCCCCC)cc3c3c4ccccc4ccc32)c(C)cc1Br
InChIInChI=1S/C54H52Br2N2/c1-5-7-9-11-18-40-34-52(36(4)29-47(40)56)58-50-27-25-39(32-45(50)54-42-20-14-13-17-37(42)23-28-51(54)58)38-24-26-49-44(31-38)43-21-15-16-22-48(43)57(49)53-30-35(3)46(55)33-41(53)19-12-10-8-6-2/h13-17,20-34H,5-12,18-19H2,1-4H3
InChIKeyJYRHIHFOUTZOQU-UHFFFAOYSA-N
MW888.83 g/mol
LogP17.09
Rot. Bonds13

About 7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole

7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole (PubChem CID 142373888) has the molecular formula C54H52Br2N2 and a molecular weight of 888.83 g/mol. Its IUPAC name is 7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole.

Molecular Properties

Compound Name7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole
PubChem CID142373888
Molecular FormulaC54H52Br2N2
Molecular Weight888.83 g/mol
Exact Mass886.25
IUPAC Name7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole
SMILESCCCCCCc1cc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc(C)c(Br)cc4CCCCCC)cc3c3c4ccccc4ccc32)c(C)cc1Br
InChIInChI=1S/C54H52Br2N2/c1-5-7-9-11-18-40-34-52(36(4)29-47(40)56)58-50-27-25-39(32-45(50)54-42-20-14-13-17-37(42)23-28-51(54)58)38-24-26-49-44(31-38)43-21-15-16-22-48(43)57(49)53-30-35(3)46(55)33-41(53)19-12-10-8-6-2/h13-17,20-34H,5-12,18-19H2,1-4H3
InChIKeyJYRHIHFOUTZOQU-UHFFFAOYSA-N
XLogP17.09
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.83
LogP ≤ 517.09
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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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole?
The IUPAC name of 7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole (CID 142373888) is 7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole.
What is the SMILES notation for 7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole?
The canonical SMILES for 7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole is CCCCCCc1cc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cc(C)c(Br)cc4CCCCCC)cc3c3c4ccccc4ccc32)c(C)cc1Br.
What is the InChIKey of 7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole?
The InChIKey is JYRHIHFOUTZOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52Br2N2/c1-5-7-9-11-18-40-34-52(36(4)29-47(40)56)58-50-27-25-39(32-45(50)54-42-20-14-13-17-37(42)23-28-51(54)58)38-24-26-49-44(31-38)43-21-15-16-22-48(43)57(49)53-30-35(3)46(55)33-41(53)19-12-10-8-6-2/h13-17,20-34H,5-12,18-19H2,1-4H3.
What are the key properties of 7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole?
7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole has a molecular weight of 888.83 g/mol, XLogP of 17.09, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-5-hexyl-2-methylphenyl)-10-[9-(4-bromo-2-hexyl-5-methylphenyl)carbazol-3-yl]benzo[c]carbazole is sourced from PubChem (CID 142373888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).