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

C69H57FN4OS — CID 176642075

IUPAC3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
SMILES[2H]c1nc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4sc5ccccc5c4ccc32)cc(C([2H])([2H])C(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C69H57FN4OS/c1-68(2,3)41-47-36-64(71-42-58(47)46-28-30-49(70)31-29-46)74-61-35-34-54-53-24-13-16-27-63(53)76-67(54)65(61)55-33-32-52(40-62(55)74)75-51-23-17-22-50(39-51)72-43-73(60-26-15-14-25-59(60)72)66-56(44-18-9-7-10-19-44)37-48(69(4,5)6)38-57(66)45-20-11-8-12-21-45/h7-40,42H,41,43H2,1-6H3/i41D2,42D
InChIKeyFXZSMVWOYMOPAP-YPNYIAEJSA-N
MW1012.33 g/mol
LogP19.61
Rot. Bonds9

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

3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 176642075) has the molecular formula C69H57FN4OS and a molecular weight of 1012.33 g/mol. Its IUPAC name is 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID176642075
Molecular FormulaC69H57FN4OS
Molecular Weight1012.33 g/mol
Exact Mass1011.44
IUPAC Name3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
SMILES[2H]c1nc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4sc5ccccc5c4ccc32)cc(C([2H])([2H])C(C)(C)C)c1-c1ccc(F)cc1
InChIInChI=1S/C69H57FN4OS/c1-68(2,3)41-47-36-64(71-42-58(47)46-28-30-49(70)31-29-46)74-61-35-34-54-53-24-13-16-27-63(53)76-67(54)65(61)55-33-32-52(40-62(55)74)75-51-23-17-22-50(39-51)72-43-73(60-26-15-14-25-59(60)72)66-56(44-18-9-7-10-19-44)37-48(69(4,5)6)38-57(66)45-20-11-8-12-21-45/h7-40,42H,41,43H2,1-6H3/i41D2,42D
InChIKeyFXZSMVWOYMOPAP-YPNYIAEJSA-N
XLogP19.61
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.33
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-5-(3,5-ditert-butylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole-10-carbonitrile
CID 176642226
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-[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-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-[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-[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
3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-5-(4-tert-butyl-5-methyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176641806
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-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[5-(3-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177083037
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
9-[4-tert-butyl-5-(4-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenylcarbazole
CID 168780514
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole (CID 176642075) is 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole is [2H]c1nc(-n2c3cc(Oc4cccc(N5CN(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)c4)ccc3c3c4sc5ccccc5c4ccc32)cc(C([2H])([2H])C(C)(C)C)c1-c1ccc(F)cc1.
What is the InChIKey of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is FXZSMVWOYMOPAP-YPNYIAEJSA-N. The full InChI is InChI=1S/C69H57FN4OS/c1-68(2,3)41-47-36-64(71-42-58(47)46-28-30-49(70)31-29-46)74-61-35-34-54-53-24-13-16-27-63(53)76-67(54)65(61)55-33-32-52(40-62(55)74)75-51-23-17-22-50(39-51)72-43-73(60-26-15-14-25-59(60)72)66-56(44-18-9-7-10-19-44)37-48(69(4,5)6)38-57(66)45-20-11-8-12-21-45/h7-40,42H,41,43H2,1-6H3/i41D2,42D.
What are the key properties of 3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole?
3-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1012.33 g/mol, XLogP of 19.61, 9 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-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-5-[6-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(4-fluorophenyl)-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 176642075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).