5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole

C49H38F3N5OS — CID 165167931

IUPAC5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole
SMILESCc1cc2c(cc(-c3ccc(C(F)(F)F)c(Oc4cc(-c5c(C(C)C)cccc5C(C)C)cc(-n5c6ccccc6n6c7ccccc7nc56)n4)n3)c3ccccc32)s1
InChIInChI=1S/C49H38F3N5OS/c1-27(2)31-15-12-16-32(28(3)4)46(31)30-24-44(57-42-20-11-10-19-41(42)56-40-18-9-8-17-39(40)54-48(56)57)55-45(25-30)58-47-37(49(50,51)52)21-22-38(53-47)35-26-43-36(23-29(5)59-43)34-14-7-6-13-33(34)35/h6-28H,1-5H3
InChIKeyMAKILQDXPNXBEG-UHFFFAOYSA-N
MW801.94 g/mol
LogP14.29
Rot. Bonds7

About 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole

5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 165167931) has the molecular formula C49H38F3N5OS and a molecular weight of 801.94 g/mol. Its IUPAC name is 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole
PubChem CID165167931
Molecular FormulaC49H38F3N5OS
Molecular Weight801.94 g/mol
Exact Mass801.27
IUPAC Name5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole
SMILESCc1cc2c(cc(-c3ccc(C(F)(F)F)c(Oc4cc(-c5c(C(C)C)cccc5C(C)C)cc(-n5c6ccccc6n6c7ccccc7nc56)n4)n3)c3ccccc32)s1
InChIInChI=1S/C49H38F3N5OS/c1-27(2)31-15-12-16-32(28(3)4)46(31)30-24-44(57-42-20-11-10-19-41(42)56-40-18-9-8-17-39(40)54-48(56)57)55-45(25-30)58-47-37(49(50,51)52)21-22-38(53-47)35-26-43-36(23-29(5)59-43)34-14-7-6-13-33(34)35/h6-28H,1-5H3
InChIKeyMAKILQDXPNXBEG-UHFFFAOYSA-N
XLogP14.29
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.94
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methyl-4H-benzo[e][1]benzothiol-4-id-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum(2+)
CID 165167930
9-[4-[2,6-Di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole
CID 165168077
2-[3-[6-[3-[4-(5a,9a-Dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155356678
2-[4-[6-[4-(5a,9a-Dihydrodibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155356901
15-(4-Methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 156501466
16-(4-Methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
CID 156501475
16-(4-Methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
CID 156501492
23-(4-Methoxyphenyl)-12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 156501497
[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 156670236
[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-[1-(2,4-dimethyldibenzothiophen-3-yl)benzo[e]benzimidazol-2-yl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 156672147
2-[3-(18-Oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline
CID 157429639
13-(21-Thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-13-yloxy)-21-thia-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaene
CID 162487206

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole (CID 165167931) is 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole is Cc1cc2c(cc(-c3ccc(C(F)(F)F)c(Oc4cc(-c5c(C(C)C)cccc5C(C)C)cc(-n5c6ccccc6n6c7ccccc7nc56)n4)n3)c3ccccc32)s1.
What is the InChIKey of 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is MAKILQDXPNXBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38F3N5OS/c1-27(2)31-15-12-16-32(28(3)4)46(31)30-24-44(57-42-20-11-10-19-41(42)56-40-18-9-8-17-39(40)54-48(56)57)55-45(25-30)58-47-37(49(50,51)52)21-22-38(53-47)35-26-43-36(23-29(5)59-43)34-14-7-6-13-33(34)35/h6-28H,1-5H3.
What are the key properties of 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole?
5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 801.94 g/mol, XLogP of 14.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2,6-di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 165167931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).