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

C34H30N4O2 — CID 160885463

IUPAC3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole
SMILES[2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5ON(C(C)(C)C)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C34H30N4O2/c1-23-18-19-35-33(20-23)36-29-13-6-5-12-27(29)28-17-16-26(22-32(28)36)39-25-11-9-10-24(21-25)37-30-14-7-8-15-31(30)38(40-37)34(2,3)4/h5-22H,1-4H3/i1D3
InChIKeyFROIJASIQBIKIV-FIBGUPNXSA-N
MW529.66 g/mol
LogP8.88
Rot. Bonds5

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

3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole (PubChem CID 160885463) has the molecular formula C34H30N4O2 and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole
PubChem CID160885463
Molecular FormulaC34H30N4O2
Molecular Weight529.66 g/mol
Exact Mass529.26
IUPAC Name3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole
SMILES[2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5ON(C(C)(C)C)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C34H30N4O2/c1-23-18-19-35-33(20-23)36-29-13-6-5-12-27(29)28-17-16-26(22-32(28)36)39-25-11-9-10-24(21-25)37-30-14-7-8-15-31(30)38(40-37)34(2,3)4/h5-22H,1-4H3/i1D3
InChIKeyFROIJASIQBIKIV-FIBGUPNXSA-N
XLogP8.88
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole
CID 160885460
[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
1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole
CID 161361497
1-[3-[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole
CID 160561549
3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole
CID 159783397
3-tert-butyl-1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole
CID 159702771
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole
CID 155652537
3-tert-butyl-1-[3-[[9-[4-(2,6-diphenylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-2,1,3-benzoxadiazole
CID 159503917
1-methyl-3-[3-[2-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]propan-2-yl]phenyl]-2,1,3-benzoxadiazole
CID 161112544
2-[3-[3-[2-[4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177082941
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 3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole?
The IUPAC name of 3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole (CID 160885463) is 3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole is [2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5ON(C(C)(C)C)c6ccccc65)c4)cc32)c1.
What is the InChIKey of 3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole?
The InChIKey is FROIJASIQBIKIV-FIBGUPNXSA-N. The full InChI is InChI=1S/C34H30N4O2/c1-23-18-19-35-33(20-23)36-29-13-6-5-12-27(29)28-17-16-26(22-32(28)36)39-25-11-9-10-24(21-25)37-30-14-7-8-15-31(30)38(40-37)34(2,3)4/h5-22H,1-4H3/i1D3.
What are the key properties of 3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole?
3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole has a molecular weight of 529.66 g/mol, XLogP of 8.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 160885463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).