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

C36H26N4OS — CID 161361497

IUPAC1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole
SMILES[2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Sc4cccc(N5ON(c6ccccc6)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C36H26N4OS/c1-25-20-21-37-36(22-25)38-32-15-6-5-14-30(32)31-19-18-29(24-35(31)38)42-28-13-9-12-27(23-28)40-34-17-8-7-16-33(34)39(41-40)26-10-3-2-4-11-26/h2-24H,1H3/i1D3
InChIKeyJJJRJNBFECHTNR-FIBGUPNXSA-N
MW565.72 g/mol
LogP9.77
Rot. Bonds6

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

1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole (PubChem CID 161361497) has the molecular formula C36H26N4OS and a molecular weight of 565.72 g/mol. Its IUPAC name is 1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole
PubChem CID161361497
Molecular FormulaC36H26N4OS
Molecular Weight565.72 g/mol
Exact Mass565.20
IUPAC Name1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole
SMILES[2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Sc4cccc(N5ON(c6ccccc6)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C36H26N4OS/c1-25-20-21-37-36(22-25)38-32-15-6-5-14-30(32)31-19-18-29(24-35(31)38)42-28-13-9-12-27(23-28)40-34-17-8-7-16-33(34)39(41-40)26-10-3-2-4-11-26/h2-24H,1H3/i1D3
InChIKeyJJJRJNBFECHTNR-FIBGUPNXSA-N
XLogP9.77
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole
CID 161361499
1-methyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole
CID 160885460
3-[3-[diphenyl-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]methyl]phenyl]-1-methyl-2,1,3-benzoxadiazole
CID 159783397
[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
3-tert-butyl-1-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-2,1,3-benzoxadiazole
CID 160885463
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-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole
CID 159197190
dimethyl-[3-(3-propan-2-yl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]silane
CID 167382912
2-[3-[5-[3-[9-(4-methoxy-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]pyrazin-2-yl]phenyl]sulfanyl-9-(4-methyl-2-pyridinyl)carbazole
CID 158026638
9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]sulfanylcarbazole
CID 167401543
1-[3-[9-[9-[4-(2-phenylphenyl)-2-pyridinyl]carbazol-2-yl]fluoren-9-yl]phenyl]-3-(trideuteriomethyl)-2,1,3-benzoxadiazole
CID 162232036

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole?
The IUPAC name of 1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole (CID 161361497) is 1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole is [2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Sc4cccc(N5ON(c6ccccc6)c6ccccc65)c4)cc32)c1.
What is the InChIKey of 1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole?
The InChIKey is JJJRJNBFECHTNR-FIBGUPNXSA-N. The full InChI is InChI=1S/C36H26N4OS/c1-25-20-21-37-36(22-25)38-32-15-6-5-14-30(32)31-19-18-29(24-35(31)38)42-28-13-9-12-27(23-28)40-34-17-8-7-16-33(34)39(41-40)26-10-3-2-4-11-26/h2-24H,1H3/i1D3.
What are the key properties of 1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole?
1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole has a molecular weight of 565.72 g/mol, XLogP of 9.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[3-[9-[4-(trideuteriomethyl)-2-pyridinyl]carbazol-2-yl]sulfanylphenyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 161361497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).