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

C74H76N4OS — CID 176641983

IUPAC3-[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
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c7sc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C74H76N4OS/c1-70(2,3)48-34-35-75-66(42-48)78-63-33-32-59-58-24-16-19-29-65(58)80-69(59)67(63)60-31-30-55(44-64(60)78)79-54-23-20-22-53(43-54)76-45-77(62-28-18-17-27-61(62)76)68-56(46-36-49(71(4,5)6)40-50(37-46)72(7,8)9)25-21-26-57(68)47-38-51(73(10,11)12)41-52(39-47)74(13,14)15/h16-44H,45H2,1-15H3
InChIKeyCXRMNPMXTHBSOP-UHFFFAOYSA-N
MW1069.52 g/mol
LogP21.41
Rot. Bonds7

About 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

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 (PubChem CID 176641983) has the molecular formula C74H76N4OS and a molecular weight of 1069.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID176641983
Molecular FormulaC74H76N4OS
Molecular Weight1069.52 g/mol
Exact Mass1068.57
IUPAC Name3-[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
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c7sc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C74H76N4OS/c1-70(2,3)48-34-35-75-66(42-48)78-63-33-32-59-58-24-16-19-29-65(58)80-69(59)67(63)60-31-30-55(44-64(60)78)79-54-23-20-22-53(43-54)76-45-77(62-28-18-17-27-61(62)76)68-56(46-36-49(71(4,5)6)40-50(37-46)72(7,8)9)25-21-26-57(68)47-38-51(73(10,11)12)41-52(39-47)74(13,14)15/h16-44H,45H2,1-15H3
InChIKeyCXRMNPMXTHBSOP-UHFFFAOYSA-N
XLogP21.41
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.52
LogP ≤ 521.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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)-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
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
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-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
6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]
CID 177066871
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
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-[2-(trideuteriomethyl)phenyl]phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 177083061
9-(4-tert-butyl-2-pyridinyl)-2-[3-(1-dibenzothiophen-4-yl-2H-imidazo[4,5-c]pyridin-3-yl)phenoxy]carbazole
CID 176782306
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 177303457

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cccc(Oc4ccc5c6c7sc8ccccc8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is CXRMNPMXTHBSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76N4OS/c1-70(2,3)48-34-35-75-66(42-48)78-63-33-32-59-58-24-16-19-29-65(58)80-69(59)67(63)60-31-30-55(44-64(60)78)79-54-23-20-22-53(43-54)76-45-77(62-28-18-17-27-61(62)76)68-56(46-36-49(71(4,5)6)40-50(37-46)72(7,8)9)25-21-26-57(68)47-38-51(73(10,11)12)41-52(39-47)74(13,14)15/h16-44H,45H2,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 1069.52 g/mol, XLogP of 21.41, 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)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 176641983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).