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

C79H86N4OS — CID 176642136

IUPAC3-[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
SMILESCc1cc2c(c3ccc(Oc4cccc(N5CN(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(C(C)(C)C)cc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc3n2-c2cc(C(C)(C)C)ccn2)c2sc3ccccc3c12
InChIInChI=1S/C79H86N4OS/c1-48-35-67-71(73-70(48)61-27-20-23-30-68(61)85-73)60-32-31-59(46-66(60)83(67)69-44-51(33-34-80-69)74(2,3)4)84-58-26-24-25-57(45-58)81-47-82(65-29-22-21-28-64(65)81)72-62(49-36-52(75(5,6)7)40-53(37-49)76(8,9)10)42-56(79(17,18)19)43-63(72)50-38-54(77(11,12)13)41-55(39-50)78(14,15)16/h20-46H,47H2,1-19H3
InChIKeyWNRACXNFIRFYKF-UHFFFAOYSA-N
MW1139.65 g/mol
LogP23.01
Rot. Bonds7

About 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

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 (PubChem CID 176642136) has the molecular formula C79H86N4OS and a molecular weight of 1139.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID176642136
Molecular FormulaC79H86N4OS
Molecular Weight1139.65 g/mol
Exact Mass1138.65
IUPAC Name3-[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
SMILESCc1cc2c(c3ccc(Oc4cccc(N5CN(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(C(C)(C)C)cc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc3n2-c2cc(C(C)(C)C)ccn2)c2sc3ccccc3c12
InChIInChI=1S/C79H86N4OS/c1-48-35-67-71(73-70(48)61-27-20-23-30-68(61)85-73)60-32-31-59(46-66(60)83(67)69-44-51(33-34-80-69)74(2,3)4)84-58-26-24-25-57(45-58)81-47-82(65-29-22-21-28-64(65)81)72-62(49-36-52(75(5,6)7)40-53(37-49)76(8,9)10)42-56(79(17,18)19)43-63(72)50-38-54(77(11,12)13)41-55(39-50)78(14,15)16/h20-46H,47H2,1-19H3
InChIKeyWNRACXNFIRFYKF-UHFFFAOYSA-N
XLogP23.01
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.65
LogP ≤ 523.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-(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
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-[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
2-[3-[1-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782165
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-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole
CID 168857572
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
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
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
2-[3-[1-(4-tert-butyl-2,6-diphenylphenyl)-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176783962

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(c3ccc(Oc4cccc(N5CN(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc(C(C)(C)C)cc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)cc3n2-c2cc(C(C)(C)C)ccn2)c2sc3ccccc3c12.
What is the InChIKey of 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?
The InChIKey is WNRACXNFIRFYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H86N4OS/c1-48-35-67-71(73-70(48)61-27-20-23-30-68(61)85-73)60-32-31-59(46-66(60)83(67)69-44-51(33-34-80-69)74(2,3)4)84-58-26-24-25-57(45-58)81-47-82(65-29-22-21-28-64(65)81)72-62(49-36-52(75(5,6)7)40-53(37-49)76(8,9)10)42-56(79(17,18)19)43-63(72)50-38-54(77(11,12)13)41-55(39-50)78(14,15)16/h20-46H,47H2,1-19H3.
What are the key properties of 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?
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 has a molecular weight of 1139.65 g/mol, XLogP of 23.01, 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-2,6-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 is sourced from PubChem (CID 176642136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).