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

C73H74N4OS — CID 176641869

About 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

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 (PubChem CID 176641869) has the molecular formula C73H74N4OS and a molecular weight of 1060.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176641869
• Molecular Formula: C73H74N4OS
• Molecular Weight: 1060.52 g/mol
• Exact Mass: 1059.59
• IUPAC Name: 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
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(C)c(C)c(C)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cc(Oc4ccc5c6c7sc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C73H74N4OS/c1-44-45(2)65(47-23-17-16-18-24-47)68(66(46(44)3)48-35-50(71(7,8)9)37-51(36-48)72(10,11)12)76-43-75(59-26-20-21-27-60(59)76)53-38-52(73(13,14)15)39-55(41-53)78-54-29-30-58-62(42-54)77(64-40-49(33-34-74-64)70(4,5)6)61-32-31-57-56-25-19-22-28-63(56)79-69(57)67(58)61/h16-42H,43H2,1-15H3/i16D,17D,18D,23D,24D
• InChIKey: QDNMPXXEINJXDI-QMRMJCOVSA-N
• XLogP: 21.04
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.52
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2c(C)c(C)c(C)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cc(Oc4ccc5c6c7sc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 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?

The InChIKey is QDNMPXXEINJXDI-QMRMJCOVSA-N. The full InChI is InChI=1S/C73H74N4OS/c1-44-45(2)65(47-23-17-16-18-24-47)68(66(46(44)3)48-35-50(71(7,8)9)37-51(36-48)72(10,11)12)76-43-75(59-26-20-21-27-60(59)76)53-38-52(73(13,14)15)39-55(41-53)78-54-29-30-58-62(42-54)77(64-40-49(33-34-74-64)70(4,5)6)61-32-31-57-56-25-19-22-28-63(56)79-69(57)67(58)61/h16-42H,43H2,1-15H3/i16D,17D,18D,23D,24D.

What are the key properties of 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?

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 has a molecular weight of 1060.52 g/mol, XLogP of 21.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176641869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).