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

C70H68N4OS — CID 176642071

IUPAC3-[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
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c7sc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C70H68N4OS/c1-67(2,3)46-33-34-71-63(40-46)74-60-32-31-54-53-25-16-19-28-62(53)76-66(54)64(60)55-30-29-52(42-61(55)74)75-51-24-20-23-50(41-51)72-43-73(59-27-18-17-26-58(59)72)65-56(44-21-14-13-15-22-44)38-49(70(10,11)12)39-57(65)45-35-47(68(4,5)6)37-48(36-45)69(7,8)9/h13-42H,43H2,1-12H3/i13D,14D,15D,21D,22D
InChIKeyCMZCNTIGPSQTKF-KEXBFMDOSA-N
MW1018.44 g/mol
LogP20.11
Rot. Bonds7

About 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

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 (PubChem CID 176642071) has the molecular formula C70H68N4OS and a molecular weight of 1018.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID176642071
Molecular FormulaC70H68N4OS
Molecular Weight1018.44 g/mol
Exact Mass1017.54
IUPAC Name3-[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
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c7sc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C70H68N4OS/c1-67(2,3)46-33-34-71-63(40-46)74-60-32-31-54-53-25-16-19-28-62(53)76-66(54)64(60)55-30-29-52(42-61(55)74)75-51-24-20-23-50(41-51)72-43-73(59-27-18-17-26-58(59)72)65-56(44-21-14-13-15-22-44)38-49(70(10,11)12)39-57(65)45-35-47(68(4,5)6)37-48(36-45)69(7,8)9/h13-42H,43H2,1-12H3/i13D,14D,15D,21D,22D
InChIKeyCMZCNTIGPSQTKF-KEXBFMDOSA-N
XLogP20.11
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.44
LogP ≤ 520.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butylphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170780556
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
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 169024845
10-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzofuro[3,2-a]carbazole
CID 170677126
7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
CID 170780447
2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 170780328
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c7sc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is CMZCNTIGPSQTKF-KEXBFMDOSA-N. The full InChI is InChI=1S/C70H68N4OS/c1-67(2,3)46-33-34-71-63(40-46)74-60-32-31-54-53-25-16-19-28-62(53)76-66(54)64(60)55-30-29-52(42-61(55)74)75-51-24-20-23-50(41-51)72-43-73(59-27-18-17-26-58(59)72)65-56(44-21-14-13-15-22-44)38-49(70(10,11)12)39-57(65)45-35-47(68(4,5)6)37-48(36-45)69(7,8)9/h13-42H,43H2,1-12H3/i13D,14D,15D,21D,22D.
What are the key properties of 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?
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 has a molecular weight of 1018.44 g/mol, XLogP of 20.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176642071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).