3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile

C78H73N5OS — CID 176642226

IUPAC3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile
SMILES[2H]c1nc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4sc5cc(C#N)ccc5c4ccc32)cc(C([2H])([2H])C(C)(C)C)c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C78H73N5OS/c1-75(2,3)45-53-39-71(80-47-65(53)52-37-54(76(4,5)6)40-55(38-52)77(7,8)9)83-68-35-34-61-60-32-30-49(46-79)36-70(60)85-74(61)72(68)62-33-31-59(44-69(62)83)84-58-27-21-26-57(43-58)81-48-82(67-29-20-19-28-66(67)81)73-63(50-22-15-13-16-23-50)41-56(78(10,11)12)42-64(73)51-24-17-14-18-25-51/h13-44,47H,45,48H2,1-12H3/i45D2,47D
InChIKeyKZSDOYLNYBQLQY-GUPGVICMSA-N
MW1131.56 g/mol
LogP21.94
Rot. Bonds9

About 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile

3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile (PubChem CID 176642226) has the molecular formula C78H73N5OS and a molecular weight of 1131.56 g/mol. Its IUPAC name is 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile.

Molecular Properties

Compound Name3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile
PubChem CID176642226
Molecular FormulaC78H73N5OS
Molecular Weight1131.56 g/mol
Exact Mass1130.57
IUPAC Name3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile
SMILES[2H]c1nc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4sc5cc(C#N)ccc5c4ccc32)cc(C([2H])([2H])C(C)(C)C)c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C78H73N5OS/c1-75(2,3)45-53-39-71(80-47-65(53)52-37-54(76(4,5)6)40-55(38-52)77(7,8)9)83-68-35-34-61-60-32-30-49(46-79)36-70(60)85-74(61)72(68)62-33-31-59(44-69(62)83)84-58-27-21-26-57(43-58)81-48-82(67-29-20-19-28-66(67)81)73-63(50-22-15-13-16-23-50)41-56(78(10,11)12)42-64(73)51-24-17-14-18-25-51/h13-44,47H,45,48H2,1-12H3/i45D2,47D
InChIKeyKZSDOYLNYBQLQY-GUPGVICMSA-N
XLogP21.94
TPSA57.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.56
LogP ≤ 521.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile with MolForge

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Related Compounds

3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
CID 176642075
3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176642071
3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176641983
3-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methyl-[1]benzothiolo[3,2-c]carbazole
CID 176642136
3-[3-tert-butyl-5-[3-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176642392
16-(4-tert-butyl-2-pyridinyl)-19-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-24-thia-16-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 168857606
3-[3-tert-butyl-5-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole-10-carbonitrile
CID 176641825
2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177083037
3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-14-methyl-6-aza-14-boratetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7,9,11-hexaene
CID 176843569
10-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176783090
3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176642394
3-[3-tert-butyl-5-[3-[2-(3,5-ditert-butylphenyl)-3,4,5-trimethyl-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176641869

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile?
The IUPAC name of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile (CID 176642226) is 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile.
What is the SMILES notation for 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile?
The canonical SMILES for 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile is [2H]c1nc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4sc5cc(C#N)ccc5c4ccc32)cc(C([2H])([2H])C(C)(C)C)c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile?
The InChIKey is KZSDOYLNYBQLQY-GUPGVICMSA-N. The full InChI is InChI=1S/C78H73N5OS/c1-75(2,3)45-53-39-71(80-47-65(53)52-37-54(76(4,5)6)40-55(38-52)77(7,8)9)83-68-35-34-61-60-32-30-49(46-79)36-70(60)85-74(61)72(68)62-33-31-59(44-69(62)83)84-58-27-21-26-57(43-58)81-48-82(67-29-20-19-28-66(67)81)73-63(50-22-15-13-16-23-50)41-56(78(10,11)12)42-64(73)51-24-17-14-18-25-51/h13-44,47H,45,48H2,1-12H3/i45D2,47D.
What are the key properties of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile?
3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile has a molecular weight of 1131.56 g/mol, XLogP of 21.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile is sourced from PubChem (CID 176642226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).