2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline

C148H86N4O2S4 — CID 157209144

IUPAC2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline
SMILESc1ccc2[nH]c(-c3c4ccccc4c(-c4cc5ccccc5[nH]4)c4cc5c(ccc6ccccc65)cc34)cc2c1.c1ccc2oc(-c3c(-c4c5ccccc5c(-c5sc6ccccc6c5-c5cc6ccccc6o5)c5cc6c(ccc7ccccc76)cc45)sc4ccccc34)cc2c1.c1cnc2cc(-c3c(-c4c5ccccc5c(-c5sc6ccccc6c5-c5ccc6cccnc6c5)c5cc6c(ccc7ccccc76)cc45)sc4ccccc34)ccc2c1
InChIInChI=1S/C56H32N2S2.C54H30O2S2.C38H24N2/c1-2-14-39-33(11-1)21-24-36-29-45-46(32-44(36)39)54(56-52(43-18-6-8-20-50(43)60-56)38-26-23-35-13-10-28-58-48(35)31-38)41-16-4-3-15-40(41)53(45)55-51(42-17-5-7-19-49(42)59-55)37-25-22-34-12-9-27-57-47(34)30-37;1-4-16-35-31(13-1)25-26-32-27-41-42(30-40(32)35)50(54-52(39-20-8-12-24-48(39)58-54)46-29-34-15-3-10-22-44(34)56-46)37-18-6-5-17-36(37)49(41)53-51(38-19-7-11-23-47(38)57-53)45-28-33-14-2-9-21-43(33)55-45;1-4-12-27-23(9-1)17-18-24-19-31-32(22-30(24)27)38(36-21-26-11-3-8-16-34(26)40-36)29-14-6-5-13-28(29)37(31)35-20-25-10-2-7-15-33(25)39-35/h1-32H;1-30H;1-22,39-40H
InChIKeyARRQQIYTMKODKM-UHFFFAOYSA-N
MW2080.61 g/mol
LogP43.98
Rot. Bonds10

About 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline

2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline (PubChem CID 157209144) has the molecular formula C148H86N4O2S4 and a molecular weight of 2080.61 g/mol. Its IUPAC name is 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline.

Molecular Properties

Compound Name2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline
PubChem CID157209144
Molecular FormulaC148H86N4O2S4
Molecular Weight2080.61 g/mol
Exact Mass2078.56
IUPAC Name2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline
SMILESc1ccc2[nH]c(-c3c4ccccc4c(-c4cc5ccccc5[nH]4)c4cc5c(ccc6ccccc65)cc34)cc2c1.c1ccc2oc(-c3c(-c4c5ccccc5c(-c5sc6ccccc6c5-c5cc6ccccc6o5)c5cc6c(ccc7ccccc76)cc45)sc4ccccc34)cc2c1.c1cnc2cc(-c3c(-c4c5ccccc5c(-c5sc6ccccc6c5-c5ccc6cccnc6c5)c5cc6c(ccc7ccccc76)cc45)sc4ccccc34)ccc2c1
InChIInChI=1S/C56H32N2S2.C54H30O2S2.C38H24N2/c1-2-14-39-33(11-1)21-24-36-29-45-46(32-44(36)39)54(56-52(43-18-6-8-20-50(43)60-56)38-26-23-35-13-10-28-58-48(35)31-38)41-16-4-3-15-40(41)53(45)55-51(42-17-5-7-19-49(42)59-55)37-25-22-34-12-9-27-57-47(34)30-37;1-4-16-35-31(13-1)25-26-32-27-41-42(30-40(32)35)50(54-52(39-20-8-12-24-48(39)58-54)46-29-34-15-3-10-22-44(34)56-46)37-18-6-5-17-36(37)49(41)53-51(38-19-7-11-23-47(38)57-53)45-28-33-14-2-9-21-43(33)55-45;1-4-12-27-23(9-1)17-18-24-19-31-32(22-30(24)27)38(36-21-26-11-3-8-16-34(26)40-36)29-14-6-5-13-28(29)37(31)35-20-25-10-2-7-15-33(25)39-35/h1-32H;1-30H;1-22,39-40H
InChIKeyARRQQIYTMKODKM-UHFFFAOYSA-N
XLogP43.98
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms158
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002080.61
LogP ≤ 543.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline with MolForge

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Related Compounds

cumene;5-fluoro-3-methyl-2-propan-2-yl-1H-indole;1-fluoro-3-(2-methylpropyl)benzene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-yl-1-benzofuran;3-methyl-2-propan-2-yl-1-benzothiophene;3-methyl-2-propan-2-ylfuran;3-methyl-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-ylthiophene;3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-indole;2-methylpropylbenzene;3-(2-methylpropyl)phenol;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-indole;3-propan-2-ylphenol;2-propan-2-yl-3-(2-pyridin-4-ylethyl)-1H-indole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 158835435
2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);4-tert-butyl-1,1-difluorocyclohexane;bis(2-tert-butylfuran);3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;2-tert-butylnaphthalene;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;6-tert-butylquinoline;2-tert-butylthiophene
CID 165007738
2-[3-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-inden-1-yl)-4-(1H-indol-2-yl)quinolin-6-yl]-1,3-oxazole
CID 53651180
8-(3-Dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57544260
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225
9-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 57958268
9-Dibenzothiophen-2-yl-3-(8-pyridin-2-yldibenzofuran-2-yl)-6-(2-pyridin-2-ylphenyl)carbazole
CID 57958319
9-[3-[3-Carbazol-9-yl-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]-5-(6-dibenzothiophen-4-yldibenzofuran-2-yl)phenyl]carbazole
CID 58059072
8-[3-[6-[6-[6-[3-(4,8,12-Triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58059133
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
9-[3-(8-Dibenzofuran-2-yldibenzothiophen-2-yl)phenyl]-3,6-dipyridin-2-ylcarbazole
CID 58501544

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline?
The IUPAC name of 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline (CID 157209144) is 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline.
What is the SMILES notation for 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline?
The canonical SMILES for 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline is c1ccc2[nH]c(-c3c4ccccc4c(-c4cc5ccccc5[nH]4)c4cc5c(ccc6ccccc65)cc34)cc2c1.c1ccc2oc(-c3c(-c4c5ccccc5c(-c5sc6ccccc6c5-c5cc6ccccc6o5)c5cc6c(ccc7ccccc76)cc45)sc4ccccc34)cc2c1.c1cnc2cc(-c3c(-c4c5ccccc5c(-c5sc6ccccc6c5-c5ccc6cccnc6c5)c5cc6c(ccc7ccccc76)cc45)sc4ccccc34)ccc2c1.
What is the InChIKey of 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline?
The InChIKey is ARRQQIYTMKODKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N2S2.C54H30O2S2.C38H24N2/c1-2-14-39-33(11-1)21-24-36-29-45-46(32-44(36)39)54(56-52(43-18-6-8-20-50(43)60-56)38-26-23-35-13-10-28-58-48(35)31-38)41-16-4-3-15-40(41)53(45)55-51(42-17-5-7-19-49(42)59-55)37-25-22-34-12-9-27-57-47(34)30-37;1-4-16-35-31(13-1)25-26-32-27-41-42(30-40(32)35)50(54-52(39-20-8-12-24-48(39)58-54)46-29-34-15-3-10-22-44(34)56-46)37-18-6-5-17-36(37)49(41)53-51(38-19-7-11-23-47(38)57-53)45-28-33-14-2-9-21-43(33)55-45;1-4-12-27-23(9-1)17-18-24-19-31-32(22-30(24)27)38(36-21-26-11-3-8-16-34(26)40-36)29-14-6-5-13-28(29)37(31)35-20-25-10-2-7-15-33(25)39-35/h1-32H;1-30H;1-22,39-40H.
What are the key properties of 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline?
2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline has a molecular weight of 2080.61 g/mol, XLogP of 43.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline is sourced from PubChem (CID 157209144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).