2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine

C55H33F3N6S — CID 171051802

IUPAC2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1cccc(-c2nc3c(-c4cccc5c4nc(-c4cccc6c4sc4nc(-c7ccc(-c8ccccc8)cc7)ncc46)n5-c4ccccc4)cccc3n2-c2ccccc2)c1
InChIInChI=1S/C55H33F3N6S/c56-55(57,58)38-17-10-16-37(32-38)52-60-48-41(22-12-26-46(48)63(52)39-18-6-2-7-19-39)42-23-13-27-47-49(42)61-53(64(47)40-20-8-3-9-21-40)44-25-11-24-43-45-33-59-51(62-54(45)65-50(43)44)36-30-28-35(29-31-36)34-14-4-1-5-15-34/h1-33H
InChIKeyRWZPJQVJPPJLJB-UHFFFAOYSA-N
MW866.97 g/mol
LogP14.88
Rot. Bonds7

About 2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine

2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 171051802) has the molecular formula C55H33F3N6S and a molecular weight of 866.97 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID171051802
Molecular FormulaC55H33F3N6S
Molecular Weight866.97 g/mol
Exact Mass866.24
IUPAC Name2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1cccc(-c2nc3c(-c4cccc5c4nc(-c4cccc6c4sc4nc(-c7ccc(-c8ccccc8)cc7)ncc46)n5-c4ccccc4)cccc3n2-c2ccccc2)c1
InChIInChI=1S/C55H33F3N6S/c56-55(57,58)38-17-10-16-37(32-38)52-60-48-41(22-12-26-46(48)63(52)39-18-6-2-7-19-39)42-23-13-27-47-49(42)61-53(64(47)40-20-8-3-9-21-40)44-25-11-24-43-45-33-59-51(62-54(45)65-50(43)44)36-30-28-35(29-31-36)34-14-4-1-5-15-34/h1-33H
InChIKeyRWZPJQVJPPJLJB-UHFFFAOYSA-N
XLogP14.88
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.97
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline
CID 176644086
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]-5-phenylindolo[3,2-b]carbazole
CID 170268878
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170268879
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-3-phenylcarbazole
CID 142543967
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867
14-phenyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 129129297
N-[4-[3-(1,2-diphenylbenzimidazol-4-yl)phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 122425006
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]-2-(3-methylphenyl)carbazole
CID 138486456
1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
CID 147237634
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[3-(trifluoromethyl)phenyl]phenyl]-3-phenylcarbazole
CID 156509854
2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole
CID 147878529
2-[4-[6-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155356641

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine (CID 171051802) is 2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine is FC(F)(F)c1cccc(-c2nc3c(-c4cccc5c4nc(-c4cccc6c4sc4nc(-c7ccc(-c8ccccc8)cc7)ncc46)n5-c4ccccc4)cccc3n2-c2ccccc2)c1.
What is the InChIKey of 2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is RWZPJQVJPPJLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33F3N6S/c56-55(57,58)38-17-10-16-37(32-38)52-60-48-41(22-12-26-46(48)63(52)39-18-6-2-7-19-39)42-23-13-27-47-49(42)61-53(64(47)40-20-8-3-9-21-40)44-25-11-24-43-45-33-59-51(62-54(45)65-50(43)44)36-30-28-35(29-31-36)34-14-4-1-5-15-34/h1-33H.
What are the key properties of 2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine?
2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 866.97 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-8-[1-phenyl-4-[1-phenyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-4-yl]benzimidazol-2-yl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 171051802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).