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

C350H410N6S10 — CID 159091048

IUPAC2-(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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)cc(-c4nc5c(s4)CCCC5)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)nc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)n3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)nc(-c4nc5c(s4)CCCC5)n3)cc21
InChIInChI=1S/C98H108S2.C96H106N2S2.C79H99NS3.C77H97N3S3/c1-7-11-15-19-23-31-53-97(54-32-24-20-16-12-8-2)90-57-69(5)45-49-86(90)87-50-46-73(65-91(87)97)76-59-77(61-78(60-76)79-62-80(84-43-35-39-71-37-27-29-41-82(71)84)64-81(63-79)85-44-36-40-72-38-28-30-42-83(72)85)74-47-51-88-89-52-48-75(94-68-96-95(100-94)58-70(6)99-96)67-93(89)98(92(88)66-74,55-33-25-21-17-13-9-3)56-34-26-22-18-14-10-4;1-7-11-15-19-23-31-53-95(54-32-24-20-16-12-8-2)85-57-67(5)45-49-81(85)82-50-46-71(62-86(82)95)89-65-90(98-94(97-89)76-60-74(79-43-35-39-69-37-27-29-41-77(69)79)59-75(61-76)80-44-36-40-70-38-28-30-42-78(70)80)72-47-51-83-84-52-48-73(91-66-93-92(100-91)58-68(6)99-93)64-88(84)96(87(83)63-72,55-33-25-21-17-13-9-3)56-34-26-22-18-14-10-4;1-7-11-15-19-23-29-43-78(44-30-24-20-16-12-8-2)68-47-56(5)35-39-64(68)65-40-36-58(52-69(65)78)61-49-62(51-63(50-61)77-80-72-33-27-28-34-73(72)83-77)59-37-41-66-67-42-38-60(74-55-76-75(82-74)48-57(6)81-76)54-71(67)79(70(66)53-59,45-31-25-21-17-13-9-3)46-32-26-22-18-14-10-4;1-7-11-15-19-23-29-43-76(44-30-24-20-16-12-8-2)63-47-54(5)35-39-59(63)60-40-36-56(49-64(60)76)68-52-69(79-74(78-68)75-80-67-33-27-28-34-70(67)83-75)57-37-41-61-62-42-38-58(71-53-73-72(82-71)48-55(6)81-73)51-66(62)77(65(61)50-57,45-31-25-21-17-13-9-3)46-32-26-22-18-14-10-4/h27-30,35-52,57-68H,7-26,31-34,53-56H2,1-6H3;27-30,35-52,57-66H,7-26,31-34,53-56H2,1-6H3;35-42,47-55H,7-34,43-46H2,1-6H3;35-42,47-53H,7-34,43-46H2,1-6H3
InChIKeyKCBFNRSLDXSDQU-UHFFFAOYSA-N
MW5021.84 g/mol
LogP112.66
Rot. Bonds132

About 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

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 (PubChem CID 159091048) has the molecular formula C350H410N6S10 and a molecular weight of 5021.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID159091048
Molecular FormulaC350H410N6S10
Molecular Weight5021.84 g/mol
Exact Mass5016.95
IUPAC Name2-(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
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)cc(-c4nc5c(s4)CCCC5)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)nc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)n3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)nc(-c4nc5c(s4)CCCC5)n3)cc21
InChIInChI=1S/C98H108S2.C96H106N2S2.C79H99NS3.C77H97N3S3/c1-7-11-15-19-23-31-53-97(54-32-24-20-16-12-8-2)90-57-69(5)45-49-86(90)87-50-46-73(65-91(87)97)76-59-77(61-78(60-76)79-62-80(84-43-35-39-71-37-27-29-41-82(71)84)64-81(63-79)85-44-36-40-72-38-28-30-42-83(72)85)74-47-51-88-89-52-48-75(94-68-96-95(100-94)58-70(6)99-96)67-93(89)98(92(88)66-74,55-33-25-21-17-13-9-3)56-34-26-22-18-14-10-4;1-7-11-15-19-23-31-53-95(54-32-24-20-16-12-8-2)85-57-67(5)45-49-81(85)82-50-46-71(62-86(82)95)89-65-90(98-94(97-89)76-60-74(79-43-35-39-69-37-27-29-41-77(69)79)59-75(61-76)80-44-36-40-70-38-28-30-42-78(70)80)72-47-51-83-84-52-48-73(91-66-93-92(100-91)58-68(6)99-93)64-88(84)96(87(83)63-72,55-33-25-21-17-13-9-3)56-34-26-22-18-14-10-4;1-7-11-15-19-23-29-43-78(44-30-24-20-16-12-8-2)68-47-56(5)35-39-64(68)65-40-36-58(52-69(65)78)61-49-62(51-63(50-61)77-80-72-33-27-28-34-73(72)83-77)59-37-41-66-67-42-38-60(74-55-76-75(82-74)48-57(6)81-76)54-71(67)79(70(66)53-59,45-31-25-21-17-13-9-3)46-32-26-22-18-14-10-4;1-7-11-15-19-23-29-43-76(44-30-24-20-16-12-8-2)63-47-54(5)35-39-59(63)60-40-36-56(49-64(60)76)68-52-69(79-74(78-68)75-80-67-33-27-28-34-70(67)83-75)57-37-41-61-62-42-38-58(71-53-73-72(82-71)48-55(6)81-73)51-66(62)77(65(61)50-57,45-31-25-21-17-13-9-3)46-32-26-22-18-14-10-4/h27-30,35-52,57-68H,7-26,31-34,53-56H2,1-6H3;27-30,35-52,57-66H,7-26,31-34,53-56H2,1-6H3;35-42,47-55H,7-34,43-46H2,1-6H3;35-42,47-53H,7-34,43-46H2,1-6H3
InChIKeyKCBFNRSLDXSDQU-UHFFFAOYSA-N
XLogP112.66
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds132
Heavy Atoms366
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005021.84
LogP ≤ 5112.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

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
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
7-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(2-methylthieno[3,2-b]thiophen-5-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 89280835
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-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-[4-(4-methylphenyl)phenyl]pyrimidine
CID 118345693
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-[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
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
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
N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine
CID 58793307
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)cc(-c4nc5c(s4)CCCC5)c3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)nc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)n3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6cc7sc(C)cc7s6)ccc4-5)nc(-c4nc5c(s4)CCCC5)n3)cc21.
What is the InChIKey of 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?
The InChIKey is KCBFNRSLDXSDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H108S2.C96H106N2S2.C79H99NS3.C77H97N3S3/c1-7-11-15-19-23-31-53-97(54-32-24-20-16-12-8-2)90-57-69(5)45-49-86(90)87-50-46-73(65-91(87)97)76-59-77(61-78(60-76)79-62-80(84-43-35-39-71-37-27-29-41-82(71)84)64-81(63-79)85-44-36-40-72-38-28-30-42-83(72)85)74-47-51-88-89-52-48-75(94-68-96-95(100-94)58-70(6)99-96)67-93(89)98(92(88)66-74,55-33-25-21-17-13-9-3)56-34-26-22-18-14-10-4;1-7-11-15-19-23-31-53-95(54-32-24-20-16-12-8-2)85-57-67(5)45-49-81(85)82-50-46-71(62-86(82)95)89-65-90(98-94(97-89)76-60-74(79-43-35-39-69-37-27-29-41-77(69)79)59-75(61-76)80-44-36-40-70-38-28-30-42-78(70)80)72-47-51-83-84-52-48-73(91-66-93-92(100-91)58-68(6)99-93)64-88(84)96(87(83)63-72,55-33-25-21-17-13-9-3)56-34-26-22-18-14-10-4;1-7-11-15-19-23-29-43-78(44-30-24-20-16-12-8-2)68-47-56(5)35-39-64(68)65-40-36-58(52-69(65)78)61-49-62(51-63(50-61)77-80-72-33-27-28-34-73(72)83-77)59-37-41-66-67-42-38-60(74-55-76-75(82-74)48-57(6)81-76)54-71(67)79(70(66)53-59,45-31-25-21-17-13-9-3)46-32-26-22-18-14-10-4;1-7-11-15-19-23-29-43-76(44-30-24-20-16-12-8-2)63-47-54(5)35-39-59(63)60-40-36-56(49-64(60)76)68-52-69(79-74(78-68)75-80-67-33-27-28-34-70(67)83-75)57-37-41-61-62-42-38-58(71-53-73-72(82-71)48-55(6)81-73)51-66(62)77(65(61)50-57,45-31-25-21-17-13-9-3)46-32-26-22-18-14-10-4/h27-30,35-52,57-68H,7-26,31-34,53-56H2,1-6H3;27-30,35-52,57-66H,7-26,31-34,53-56H2,1-6H3;35-42,47-55H,7-34,43-46H2,1-6H3;35-42,47-53H,7-34,43-46H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 5021.84 g/mol, XLogP of 112.66, 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-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 is sourced from PubChem (CID 159091048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).