3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole

C69H57FN4OS — CID 176641674

IUPAC3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
SMILESCc1cc(-n2c3cc(Oc4cc(N5CN(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)cc(C(C)(C)C)c4)ccc3c3c4sc5ccccc5c4ccc32)ncc1-c1ccc(F)cc1
InChIInChI=1S/C69H57FN4OS/c1-43-34-64(71-41-58(43)46-26-28-49(70)29-27-46)74-61-33-32-54-53-22-14-17-25-63(53)76-67(54)65(61)55-31-30-51(40-62(55)74)75-52-36-47(68(2,3)4)35-50(39-52)72-42-73(60-24-16-15-23-59(60)72)66-56(44-18-10-8-11-19-44)37-48(69(5,6)7)38-57(66)45-20-12-9-13-21-45/h8-41H,42H2,1-7H3
InChIKeyCNKNBIIBZHUJLI-UHFFFAOYSA-N
MW1009.31 g/mol
LogP19.63
Rot. Bonds8

About 3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole

3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 176641674) has the molecular formula C69H57FN4OS and a molecular weight of 1009.31 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID176641674
Molecular FormulaC69H57FN4OS
Molecular Weight1009.31 g/mol
Exact Mass1008.42
IUPAC Name3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
SMILESCc1cc(-n2c3cc(Oc4cc(N5CN(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)cc(C(C)(C)C)c4)ccc3c3c4sc5ccccc5c4ccc32)ncc1-c1ccc(F)cc1
InChIInChI=1S/C69H57FN4OS/c1-43-34-64(71-41-58(43)46-26-28-49(70)29-27-46)74-61-33-32-54-53-22-14-17-25-63(53)76-67(54)65(61)55-31-30-51(40-62(55)74)75-52-36-47(68(2,3)4)35-50(39-52)72-42-73(60-24-16-15-23-59(60)72)66-56(44-18-10-8-11-19-44)37-48(69(5,6)7)38-57(66)45-20-12-9-13-21-45/h8-41H,42H2,1-7H3
InChIKeyCNKNBIIBZHUJLI-UHFFFAOYSA-N
XLogP19.63
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.31
LogP ≤ 519.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole (CID 176641674) is 3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole is Cc1cc(-n2c3cc(Oc4cc(N5CN(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)cc(C(C)(C)C)c4)ccc3c3c4sc5ccccc5c4ccc32)ncc1-c1ccc(F)cc1.
What is the InChIKey of 3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is CNKNBIIBZHUJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H57FN4OS/c1-43-34-64(71-41-58(43)46-26-28-49(70)29-27-46)74-61-33-32-54-53-22-14-17-25-63(53)76-67(54)65(61)55-31-30-51(40-62(55)74)75-52-36-47(68(2,3)4)35-50(39-52)72-42-73(60-24-16-15-23-59(60)72)66-56(44-18-10-8-11-19-44)37-48(69(5,6)7)38-57(66)45-20-12-9-13-21-45/h8-41H,42H2,1-7H3.
What are the key properties of 3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole?
3-[3-tert-butyl-5-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1009.31 g/mol, XLogP of 19.63, 8 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-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 176641674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).