1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole

C51H55BrN2O2 — CID 67214781

IUPAC1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
SMILESCCCCC(CC)COc1ccc(-c2ccc3[nH]c4c(-c5cccc(-c6cc(Br)ccn6)c5)cc(-c5ccc(OCC(CC)CCCC)cc5)cc4c3c2)cc1
InChIInChI=1S/C51H55BrN2O2/c1-5-9-12-35(7-3)33-55-44-21-16-37(17-22-44)39-20-25-49-47(29-39)48-31-42(38-18-23-45(24-19-38)56-34-36(8-4)13-10-6-2)30-46(51(48)54-49)40-14-11-15-41(28-40)50-32-43(52)26-27-53-50/h11,14-32,35-36,54H,5-10,12-13,33-34H2,1-4H3
InChIKeyKIYDWBXFEZGMLN-UHFFFAOYSA-N
MW807.92 g/mol
LogP15.34
Rot. Bonds18

About 1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole

1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole (PubChem CID 67214781) has the molecular formula C51H55BrN2O2 and a molecular weight of 807.92 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole.

Molecular Properties

Compound Name1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
PubChem CID67214781
Molecular FormulaC51H55BrN2O2
Molecular Weight807.92 g/mol
Exact Mass806.34
IUPAC Name1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
SMILESCCCCC(CC)COc1ccc(-c2ccc3[nH]c4c(-c5cccc(-c6cc(Br)ccn6)c5)cc(-c5ccc(OCC(CC)CCCC)cc5)cc4c3c2)cc1
InChIInChI=1S/C51H55BrN2O2/c1-5-9-12-35(7-3)33-55-44-21-16-37(17-22-44)39-20-25-49-47(29-39)48-31-42(38-18-23-45(24-19-38)56-34-36(8-4)13-10-6-2)30-46(51(48)54-49)40-14-11-15-41(28-40)50-32-43(52)26-27-53-50/h11,14-32,35-36,54H,5-10,12-13,33-34H2,1-4H3
InChIKeyKIYDWBXFEZGMLN-UHFFFAOYSA-N
XLogP15.34
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.92
LogP ≤ 515.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole?
The IUPAC name of 1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole (CID 67214781) is 1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole.
What is the SMILES notation for 1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole?
The canonical SMILES for 1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole is CCCCC(CC)COc1ccc(-c2ccc3[nH]c4c(-c5cccc(-c6cc(Br)ccn6)c5)cc(-c5ccc(OCC(CC)CCCC)cc5)cc4c3c2)cc1.
What is the InChIKey of 1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole?
The InChIKey is KIYDWBXFEZGMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55BrN2O2/c1-5-9-12-35(7-3)33-55-44-21-16-37(17-22-44)39-20-25-49-47(29-39)48-31-42(38-18-23-45(24-19-38)56-34-36(8-4)13-10-6-2)30-46(51(48)54-49)40-14-11-15-41(28-40)50-32-43(52)26-27-53-50/h11,14-32,35-36,54H,5-10,12-13,33-34H2,1-4H3.
What are the key properties of 1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole?
1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole has a molecular weight of 807.92 g/mol, XLogP of 15.34, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-pyridinyl)phenyl]-3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole is sourced from PubChem (CID 67214781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).