2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole

C382H418N6S10 — CID 158006457

IUPAC2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)cc(-c4nc5ccccc5s4)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)nc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)n3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)nc(-c4nc5ccccc5s4)n3)cc21
InChIInChI=1S/C106H112S2.C104H110N2S2.C87H99NS3.C85H97N3S3/c1-7-11-15-19-23-31-57-105(58-32-24-20-16-12-8-2)97-61-73(5)45-51-91(97)92-54-48-78(70-99(92)105)81-63-82(65-83(64-81)84-66-85(89-43-35-39-75-37-27-29-41-87(75)89)68-86(67-84)90-44-36-40-76-38-28-30-42-88(76)90)79-49-55-94-93-53-47-77(80-50-56-96-102(72-80)108-103-95-52-46-74(6)62-101(95)107-104(96)103)69-98(93)106(100(94)71-79,59-33-25-21-17-13-9-3)60-34-26-22-18-14-10-4;1-7-11-15-19-23-31-57-103(58-32-24-20-16-12-8-2)92-61-71(5)45-51-86(92)88-54-49-77(67-94(88)103)96-70-97(106-102(105-96)81-64-79(84-43-35-39-73-37-27-29-41-82(73)84)63-80(65-81)85-44-36-40-74-38-28-30-42-83(74)85)78-50-55-89-87-53-47-75(76-48-56-91-99(69-76)108-100-90-52-46-72(6)62-98(90)107-101(91)100)66-93(87)104(95(89)68-78,59-33-25-21-17-13-9-3)60-34-26-22-18-14-10-4;1-7-11-15-19-23-29-47-86(48-30-24-20-16-12-8-2)75-51-60(5)35-41-69(75)70-44-38-63(57-77(70)86)66-53-67(55-68(54-66)85-88-79-33-27-28-34-80(79)91-85)64-39-45-72-71-43-37-62(65-40-46-74-82(59-65)90-83-73-42-36-61(6)52-81(73)89-84(74)83)56-76(71)87(78(72)58-64,49-31-25-21-17-13-9-3)50-32-26-22-18-14-10-4;1-7-11-15-19-23-29-47-84(48-30-24-20-16-12-8-2)70-51-58(5)35-41-64(70)66-44-39-62(54-72(66)84)75-57-76(87-82(86-75)83-88-74-33-27-28-34-77(74)91-83)63-40-45-67-65-43-37-60(61-38-46-69-79(56-61)90-80-68-42-36-59(6)52-78(68)89-81(69)80)53-71(65)85(73(67)55-63,49-31-25-21-17-13-9-3)50-32-26-22-18-14-10-4/h27-30,35-56,61-72H,7-26,31-34,57-60H2,1-6H3;27-30,35-56,61-70H,7-26,31-34,57-60H2,1-6H3;27-28,33-46,51-59H,7-26,29-32,47-50H2,1-6H3;27-28,33-46,51-57H,7-26,29-32,47-50H2,1-6H3
InChIKeyFEISLKVNPQNRBK-UHFFFAOYSA-N
MW5414.26 g/mol
LogP122.44
Rot. Bonds132

About 2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole

2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole (PubChem CID 158006457) has the molecular formula C382H418N6S10 and a molecular weight of 5414.26 g/mol. Its IUPAC name is 2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole
PubChem CID158006457
Molecular FormulaC382H418N6S10
Molecular Weight5414.26 g/mol
Exact Mass5409.01
IUPAC Name2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)cc(-c4nc5ccccc5s4)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)nc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)n3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)nc(-c4nc5ccccc5s4)n3)cc21
InChIInChI=1S/C106H112S2.C104H110N2S2.C87H99NS3.C85H97N3S3/c1-7-11-15-19-23-31-57-105(58-32-24-20-16-12-8-2)97-61-73(5)45-51-91(97)92-54-48-78(70-99(92)105)81-63-82(65-83(64-81)84-66-85(89-43-35-39-75-37-27-29-41-87(75)89)68-86(67-84)90-44-36-40-76-38-28-30-42-88(76)90)79-49-55-94-93-53-47-77(80-50-56-96-102(72-80)108-103-95-52-46-74(6)62-101(95)107-104(96)103)69-98(93)106(100(94)71-79,59-33-25-21-17-13-9-3)60-34-26-22-18-14-10-4;1-7-11-15-19-23-31-57-103(58-32-24-20-16-12-8-2)92-61-71(5)45-51-86(92)88-54-49-77(67-94(88)103)96-70-97(106-102(105-96)81-64-79(84-43-35-39-73-37-27-29-41-82(73)84)63-80(65-81)85-44-36-40-74-38-28-30-42-83(74)85)78-50-55-89-87-53-47-75(76-48-56-91-99(69-76)108-100-90-52-46-72(6)62-98(90)107-101(91)100)66-93(87)104(95(89)68-78,59-33-25-21-17-13-9-3)60-34-26-22-18-14-10-4;1-7-11-15-19-23-29-47-86(48-30-24-20-16-12-8-2)75-51-60(5)35-41-69(75)70-44-38-63(57-77(70)86)66-53-67(55-68(54-66)85-88-79-33-27-28-34-80(79)91-85)64-39-45-72-71-43-37-62(65-40-46-74-82(59-65)90-83-73-42-36-61(6)52-81(73)89-84(74)83)56-76(71)87(78(72)58-64,49-31-25-21-17-13-9-3)50-32-26-22-18-14-10-4;1-7-11-15-19-23-29-47-84(48-30-24-20-16-12-8-2)70-51-58(5)35-41-64(70)66-44-39-62(54-72(66)84)75-57-76(87-82(86-75)83-88-74-33-27-28-34-77(74)91-83)63-40-45-67-65-43-37-60(61-38-46-69-79(56-61)90-80-68-42-36-59(6)52-78(68)89-81(69)80)53-71(65)85(73(67)55-63,49-31-25-21-17-13-9-3)50-32-26-22-18-14-10-4/h27-30,35-56,61-72H,7-26,31-34,57-60H2,1-6H3;27-30,35-56,61-70H,7-26,31-34,57-60H2,1-6H3;27-28,33-46,51-59H,7-26,29-32,47-50H2,1-6H3;27-28,33-46,51-57H,7-26,29-32,47-50H2,1-6H3
InChIKeyFEISLKVNPQNRBK-UHFFFAOYSA-N
XLogP122.44
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds132
Heavy Atoms398
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005414.26
LogP ≤ 5122.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 118345570
2-(3,5-dinaphthalen-1-ylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-(2-methylthieno[3,2-b]thiophen-5-yl)-9,9-dioctylfluoren-2-yl]pyrimidine;5-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-2-methylthieno[3,2-b]thiophene;2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(2-methylthieno[3,2-b]thiophen-5-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole;2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-(2-methylthieno[3,2-b]thiophen-5-yl)-9,9-dioctylfluoren-2-yl]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 159091048
2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 118345499
2-(3,5-diphenylphenyl)-4-[4-[4-[2-(3,5-diphenylphenyl)-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-4-yl]phenyl]phenyl]-6-methylpyrimidine
CID 118345427
2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine
CID 118345757
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
CID 118345393
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine
CID 118345693
4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[3-[6-[4-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine
CID 118345496
2-[4-[(E)-2-[7-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]-9,9-didecylfluoren-2-yl]ethenyl]phenyl]-1,3-benzothiazole
CID 101358200
2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[4-(4-methylphenyl)phenyl]phenyl]-1,10-phenanthroline;2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[4-(4-methylphenyl)phenyl]phenyl]triphenylene;4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]-2-triphenylen-2-ylpyrimidine
CID 161323168
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine
CID 118345550

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole (CID 158006457) is 2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)cc(-c4nc5ccccc5s4)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)nc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)n3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)nc(-c4nc5ccccc5s4)n3)cc21.
What is the InChIKey of 2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole?
The InChIKey is FEISLKVNPQNRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H112S2.C104H110N2S2.C87H99NS3.C85H97N3S3/c1-7-11-15-19-23-31-57-105(58-32-24-20-16-12-8-2)97-61-73(5)45-51-91(97)92-54-48-78(70-99(92)105)81-63-82(65-83(64-81)84-66-85(89-43-35-39-75-37-27-29-41-87(75)89)68-86(67-84)90-44-36-40-76-38-28-30-42-88(76)90)79-49-55-94-93-53-47-77(80-50-56-96-102(72-80)108-103-95-52-46-74(6)62-101(95)107-104(96)103)69-98(93)106(100(94)71-79,59-33-25-21-17-13-9-3)60-34-26-22-18-14-10-4;1-7-11-15-19-23-31-57-103(58-32-24-20-16-12-8-2)92-61-71(5)45-51-86(92)88-54-49-77(67-94(88)103)96-70-97(106-102(105-96)81-64-79(84-43-35-39-73-37-27-29-41-82(73)84)63-80(65-81)85-44-36-40-74-38-28-30-42-83(74)85)78-50-55-89-87-53-47-75(76-48-56-91-99(69-76)108-100-90-52-46-72(6)62-98(90)107-101(91)100)66-93(87)104(95(89)68-78,59-33-25-21-17-13-9-3)60-34-26-22-18-14-10-4;1-7-11-15-19-23-29-47-86(48-30-24-20-16-12-8-2)75-51-60(5)35-41-69(75)70-44-38-63(57-77(70)86)66-53-67(55-68(54-66)85-88-79-33-27-28-34-80(79)91-85)64-39-45-72-71-43-37-62(65-40-46-74-82(59-65)90-83-73-42-36-61(6)52-81(73)89-84(74)83)56-76(71)87(78(72)58-64,49-31-25-21-17-13-9-3)50-32-26-22-18-14-10-4;1-7-11-15-19-23-29-47-84(48-30-24-20-16-12-8-2)70-51-58(5)35-41-64(70)66-44-39-62(54-72(66)84)75-57-76(87-82(86-75)83-88-74-33-27-28-34-77(74)91-83)63-40-45-67-65-43-37-60(61-38-46-69-79(56-61)90-80-68-42-36-59(6)52-78(68)89-81(69)80)53-71(65)85(73(67)55-63,49-31-25-21-17-13-9-3)50-32-26-22-18-14-10-4/h27-30,35-56,61-72H,7-26,31-34,57-60H2,1-6H3;27-30,35-56,61-70H,7-26,31-34,57-60H2,1-6H3;27-28,33-46,51-59H,7-26,29-32,47-50H2,1-6H3;27-28,33-46,51-57H,7-26,29-32,47-50H2,1-6H3.
What are the key properties of 2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole?
2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole has a molecular weight of 5414.26 g/mol, XLogP of 122.44, 132 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 158006457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).