1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole

C31H24N4O2 — CID 160885460

IUPAC1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole
SMILES[2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5ON(C)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C31H24N4O2/c1-21-16-17-32-31(18-21)34-27-11-4-3-10-25(27)26-15-14-24(20-30(26)34)36-23-9-7-8-22(19-23)35-29-13-6-5-12-28(29)33(2)37-35/h3-20H,1-2H3/i1D3
InChIKeyDCGRXUWRANHGMP-FIBGUPNXSA-N
MW487.58 g/mol
LogP7.71
Rot. Bonds5

About 1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole

1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole (PubChem CID 160885460) has the molecular formula C31H24N4O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole
PubChem CID160885460
Molecular FormulaC31H24N4O2
Molecular Weight487.58 g/mol
Exact Mass487.21
IUPAC Name1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole
SMILES[2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5ON(C)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C31H24N4O2/c1-21-16-17-32-31(18-21)34-27-11-4-3-10-25(27)26-15-14-24(20-30(26)34)36-23-9-7-8-22(19-23)35-29-13-6-5-12-28(29)33(2)37-35/h3-20H,1-2H3/i1D3
InChIKeyDCGRXUWRANHGMP-FIBGUPNXSA-N
XLogP7.71
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole
CID 160885463
3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole
CID 159783397
1-[3-[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole
CID 160561549
1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole
CID 161361497
1-methyl-3-[3-[2-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole
CID 161112544
[3-(3-tert-butyl-2,1,3-benzoxadiazol-1-yl)phenyl]-dimethyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane
CID 161303273
3-tert-butyl-1-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-2,1,3-benzoxadiazole
CID 159783401
2-[3-[3,5-bis(methylsulfanyl)-4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415880
[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-[3-(1-methyl-2,1,3-benzoxadiazol-3-yl)phenyl]-diphenylsilane
CID 161342709
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole
CID 155652537
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole?
The IUPAC name of 1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole (CID 160885460) is 1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole is [2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5ON(C)c6ccccc65)c4)cc32)c1.
What is the InChIKey of 1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole?
The InChIKey is DCGRXUWRANHGMP-FIBGUPNXSA-N. The full InChI is InChI=1S/C31H24N4O2/c1-21-16-17-32-31(18-21)34-27-11-4-3-10-25(27)26-15-14-24(20-30(26)34)36-23-9-7-8-22(19-23)35-29-13-6-5-12-28(29)33(2)37-35/h3-20H,1-2H3/i1D3.
What are the key properties of 1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole?
1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole has a molecular weight of 487.58 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 160885460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).