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

C81H90N4OS — CID 176642394

IUPAC3-[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
SMILESCc1c(C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(N2CN(c3cc(Oc4ccc5c6c7sc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)c3ccccc32)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1C
InChIInChI=1S/C81H90N4OS/c1-48-49(2)71(51-36-54(77(7,8)9)40-55(37-51)78(10,11)12)74(72(50(48)3)52-38-56(79(13,14)15)41-57(39-52)80(16,17)18)84-47-83(65-27-23-24-28-66(65)84)59-42-58(81(19,20)21)43-61(45-59)86-60-30-31-64-68(46-60)85(70-44-53(34-35-82-70)76(4,5)6)67-33-32-63-62-26-22-25-29-69(62)87-75(63)73(64)67/h22-46H,47H2,1-21H3
InChIKeyLHYBSBJQXFBWAL-UHFFFAOYSA-N
MW1167.70 g/mol
LogP23.63
Rot. Bonds7

About 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

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 (PubChem CID 176642394) has the molecular formula C81H90N4OS and a molecular weight of 1167.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID176642394
Molecular FormulaC81H90N4OS
Molecular Weight1167.70 g/mol
Exact Mass1166.68
IUPAC Name3-[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
SMILESCc1c(C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(N2CN(c3cc(Oc4ccc5c6c7sc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)c3ccccc32)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1C
InChIInChI=1S/C81H90N4OS/c1-48-49(2)71(51-36-54(77(7,8)9)40-55(37-51)78(10,11)12)74(72(50(48)3)52-38-56(79(13,14)15)41-57(39-52)80(16,17)18)84-47-83(65-27-23-24-28-66(65)84)59-42-58(81(19,20)21)43-61(45-59)86-60-30-31-64-68(46-60)85(70-44-53(34-35-82-70)76(4,5)6)67-33-32-63-62-26-22-25-29-69(62)87-75(63)73(64)67/h22-46H,47H2,1-21H3
InChIKeyLHYBSBJQXFBWAL-UHFFFAOYSA-N
XLogP23.63
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.70
LogP ≤ 523.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-(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-[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
5-(4-tert-butyl-2-pyridinyl)-3-[3-tert-butyl-5-[3-[3,4,5-trimethyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
CID 176642372
3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176641968
1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole
CID 155794755
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
CID 176641760
6-[3-[3-tert-butyl-5-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-12-phenyl-5,7-bis(trideuteriomethyl)indolo[2,3-b]carbazole
CID 166006757
2-[3-tert-butyl-5-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652641
2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172531321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(N2CN(c3cc(Oc4ccc5c6c7sc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(C(C)(C)C)c3)c3ccccc32)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1C.
What is the InChIKey of 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?
The InChIKey is LHYBSBJQXFBWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H90N4OS/c1-48-49(2)71(51-36-54(77(7,8)9)40-55(37-51)78(10,11)12)74(72(50(48)3)52-38-56(79(13,14)15)41-57(39-52)80(16,17)18)84-47-83(65-27-23-24-28-66(65)84)59-42-58(81(19,20)21)43-61(45-59)86-60-30-31-64-68(46-60)85(70-44-53(34-35-82-70)76(4,5)6)67-33-32-63-62-26-22-25-29-69(62)87-75(63)73(64)67/h22-46H,47H2,1-21H3.
What are the key properties of 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?
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 has a molecular weight of 1167.70 g/mol, XLogP of 23.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176642394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).