2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole

C36H25BrN2O — CID 168780563

IUPAC2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccc(-c5ccccc5)cc4c4ccc(Oc5cccc(Br)c5)cc43)cc2C)c([2H])c1[2H]
InChIInChI=1S/C36H25BrN2O/c1-24-19-36(38-23-33(24)26-11-6-3-7-12-26)39-34-18-15-27(25-9-4-2-5-10-25)20-32(34)31-17-16-30(22-35(31)39)40-29-14-8-13-28(37)21-29/h2-23H,1H3/i3D,6D,7D,11D,12D
InChIKeyPVQPFIFISOTQTI-SLVUAVJGSA-N
MW586.54 g/mol
LogP10.38
Rot. Bonds5

About 2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole

2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole (PubChem CID 168780563) has the molecular formula C36H25BrN2O and a molecular weight of 586.54 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole.

Molecular Properties

Compound Name2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole
PubChem CID168780563
Molecular FormulaC36H25BrN2O
Molecular Weight586.54 g/mol
Exact Mass585.15
IUPAC Name2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccc(-c5ccccc5)cc4c4ccc(Oc5cccc(Br)c5)cc43)cc2C)c([2H])c1[2H]
InChIInChI=1S/C36H25BrN2O/c1-24-19-36(38-23-33(24)26-11-6-3-7-12-26)39-34-18-15-27(25-9-4-2-5-10-25)20-32(34)31-17-16-30(22-35(31)39)40-29-14-8-13-28(37)21-29/h2-23H,1H3/i3D,6D,7D,11D,12D
InChIKeyPVQPFIFISOTQTI-SLVUAVJGSA-N
XLogP10.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[3-(3,5-ditert-butylphenyl)-6-phenyl-2H-benzimidazol-1-yl]phenoxy]-6-(2,6-dimethylphenyl)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole
CID 164727240
2-[3-[5-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-6-phenylcarbazole
CID 164726858
7-(2,6-diphenylphenyl)-6-methyl-3-[3-[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
CID 164833987
1-N-[3-[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-6-phenylcarbazol-2-yl]oxyphenyl]-2-N-(2,6-diphenylphenyl)benzene-1,2-diamine
CID 170271181
9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 164726844
2-[3-[(1R,2S)-5-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3,5-diazatricyclo[5.2.1.02,6]decan-3-yl]phenoxy]-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazole
CID 162503358
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 176797781
2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-methyl-5-phenyl-2-pyridinyl)-6-phenylcarbazole
CID 168780267
6-(4-tert-butylphenyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-methyl-5-phenyl-2-pyridinyl)carbazole
CID 168780708
6-(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-6-phenyl-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164727384
[13-[3-[9-(4-methyl-5-phenyl-2-pyridinyl)-6-phenylcarbazol-2-yl]oxyphenyl]-11,13,17-triazatetracyclo[8.5.2.24,7.011,15]nonadeca-1(16),4,6,10(17),14,18-hexaen-12-ylidene]platinum
CID 171724276
3-[3-[6-tert-butyl-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6,7-bis(2,6-diphenylphenyl)-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide
CID 164833865

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole?
The IUPAC name of 2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole (CID 168780563) is 2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole.
What is the SMILES notation for 2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole?
The canonical SMILES for 2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4ccc(-c5ccccc5)cc4c4ccc(Oc5cccc(Br)c5)cc43)cc2C)c([2H])c1[2H].
What is the InChIKey of 2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole?
The InChIKey is PVQPFIFISOTQTI-SLVUAVJGSA-N. The full InChI is InChI=1S/C36H25BrN2O/c1-24-19-36(38-23-33(24)26-11-6-3-7-12-26)39-34-18-15-27(25-9-4-2-5-10-25)20-32(34)31-17-16-30(22-35(31)39)40-29-14-8-13-28(37)21-29/h2-23H,1H3/i3D,6D,7D,11D,12D.
What are the key properties of 2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole?
2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole has a molecular weight of 586.54 g/mol, XLogP of 10.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenylcarbazole is sourced from PubChem (CID 168780563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).