4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C175H210N4S3 — CID 58876416

IUPAC4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3ccc4c(c3)C(CC(C)CC)(CC(C)CC)c3cc(-c5ccc6c(c5)C(CC(C)CC)(CC(C)CC)c5ccccc5-6)ccc3-4)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CC(CC)CCCC)(CC(CC)CCCC)c6cc(-c8ccc9c(c8)C(CC(C)CC)(CC(C)CC)c8cc(-c%10ccc%11c(c%10)C(CC(C)CC)(CC(C)CC)c%10cc(CCCc%12ccc%13nccnc%13c%12)ccc%10-%11)ccc8-9)ccc6-7)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C175H210N4S3/c1-25-41-48-120(37-13)108-174(109-121(38-14)49-42-26-2)158-96-132(130-62-73-142-140-71-60-128(92-154(140)172(156(142)94-130,104-116(21)33-9)105-117(22)34-10)126-58-69-138-136-54-45-46-55-150(136)170(152(138)90-126,100-112(17)29-5)101-113(18)30-6)64-75-144(158)146-77-66-134(98-160(146)174)164-82-84-166(180-164)148-79-80-149(169-168(148)178-182-179-169)167-85-83-165(181-167)135-67-78-147-145-76-65-133(97-159(145)175(161(147)99-135,110-122(39-15)50-43-27-3)111-123(40-16)51-44-28-4)131-63-74-143-141-72-61-129(93-155(141)173(157(143)95-131,106-118(23)35-11)107-119(24)36-12)127-59-70-139-137-68-56-124(52-47-53-125-57-81-162-163(89-125)177-87-86-176-162)88-151(137)171(153(139)91-127,102-114(19)31-7)103-115(20)32-8/h45-46,54-99,112-123H,25-44,47-53,100-111H2,1-24H3
InChIKeyKSRAQJFWIBUUTE-UHFFFAOYSA-N
MW2465.83 g/mol
LogP52.78
Rot. Bonds60

About 4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 58876416) has the molecular formula C175H210N4S3 and a molecular weight of 2465.83 g/mol. Its IUPAC name is 4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID58876416
Molecular FormulaC175H210N4S3
Molecular Weight2465.83 g/mol
Exact Mass2463.57
IUPAC Name4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3ccc4c(c3)C(CC(C)CC)(CC(C)CC)c3cc(-c5ccc6c(c5)C(CC(C)CC)(CC(C)CC)c5ccccc5-6)ccc3-4)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CC(CC)CCCC)(CC(CC)CCCC)c6cc(-c8ccc9c(c8)C(CC(C)CC)(CC(C)CC)c8cc(-c%10ccc%11c(c%10)C(CC(C)CC)(CC(C)CC)c%10cc(CCCc%12ccc%13nccnc%13c%12)ccc%10-%11)ccc8-9)ccc6-7)s5)c5nsnc45)s3)cc21
InChIInChI=1S/C175H210N4S3/c1-25-41-48-120(37-13)108-174(109-121(38-14)49-42-26-2)158-96-132(130-62-73-142-140-71-60-128(92-154(140)172(156(142)94-130,104-116(21)33-9)105-117(22)34-10)126-58-69-138-136-54-45-46-55-150(136)170(152(138)90-126,100-112(17)29-5)101-113(18)30-6)64-75-144(158)146-77-66-134(98-160(146)174)164-82-84-166(180-164)148-79-80-149(169-168(148)178-182-179-169)167-85-83-165(181-167)135-67-78-147-145-76-65-133(97-159(145)175(161(147)99-135,110-122(39-15)50-43-27-3)111-123(40-16)51-44-28-4)131-63-74-143-141-72-61-129(93-155(141)173(157(143)95-131,106-118(23)35-11)107-119(24)36-12)127-59-70-139-137-68-56-124(52-47-53-125-57-81-162-163(89-125)177-87-86-176-162)88-151(137)171(153(139)91-127,102-114(19)31-7)103-115(20)32-8/h45-46,54-99,112-123H,25-44,47-53,100-111H2,1-24H3
InChIKeyKSRAQJFWIBUUTE-UHFFFAOYSA-N
XLogP52.78
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds60
Heavy Atoms182
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002465.83
LogP ≤ 552.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

7-Methyl-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenyl-6-(trifluoromethyl)quinoxaline
CID 58500504
4-[4-[4-[17,19-Bis(9,9-dimethylfluoren-4-yl)-11-[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]-3-(2-propan-2-ylphenyl)phenyl]-2-(3,5-difluorophenyl)phenyl]-11-[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155467261
17,19-bis(9,9-dimethylfluoren-4-yl)-4-[3-ethenyl-1-(4-fluorophenyl)-2-[(Z)-prop-1-enyl]indol-5-yl]-11-[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155467285
17,19-Bis(9,9-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-yl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155467414
17-[2'-Tert-butyl-7'-[3-[7'-tert-butyl-4-[19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(3,5-difluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9,9'-spirobi[fluorene]-2'-yl]-2,3-dimethylbutan-2-yl]-9,9'-spirobi[fluorene]-4-yl]-19-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-fluorophenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155467495
CID 161635110
CID 161635110
7,10-Bis[3-[3-(6-fluorodibenzothiophen-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 168745317
5-(2-Methyl-5-phenylthiophen-3-yl)-6-(5-phenyl-2-propan-2-ylthiophen-3-yl)-1,10-phenanthroline
CID 102251039
4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline
CID 102284039
5,11,23,29-Tetrakis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8,26-dithia-3,7,9,13,21,25,27,31-octazadecacyclo[17.17.2.02,14.04,12.06,10.015,38.020,32.022,30.024,28.033,37]octatriaconta-1(37),2,4,6,9,11,13,15(38),16,18,20,22,24,27,29,31,33,35-octadecaene
CID 102418600
7-[5-[4-[5-[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]-4-hexylthiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]-3-hexylthiophen-2-yl]-9,9-dioctyl-N,N-diphenylfluoren-2-amine
CID 139250062
4-[5-[24-[5-[5-[4-[5-[5-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-15-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline
CID 139250438

Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 58876416) is 4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3ccc4c(c3)C(CC(C)CC)(CC(C)CC)c3cc(-c5ccc6c(c5)C(CC(C)CC)(CC(C)CC)c5ccccc5-6)ccc3-4)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(CC(CC)CCCC)(CC(CC)CCCC)c6cc(-c8ccc9c(c8)C(CC(C)CC)(CC(C)CC)c8cc(-c%10ccc%11c(c%10)C(CC(C)CC)(CC(C)CC)c%10cc(CCCc%12ccc%13nccnc%13c%12)ccc%10-%11)ccc8-9)ccc6-7)s5)c5nsnc45)s3)cc21.
What is the InChIKey of 4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is KSRAQJFWIBUUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C175H210N4S3/c1-25-41-48-120(37-13)108-174(109-121(38-14)49-42-26-2)158-96-132(130-62-73-142-140-71-60-128(92-154(140)172(156(142)94-130,104-116(21)33-9)105-117(22)34-10)126-58-69-138-136-54-45-46-55-150(136)170(152(138)90-126,100-112(17)29-5)101-113(18)30-6)64-75-144(158)146-77-66-134(98-160(146)174)164-82-84-166(180-164)148-79-80-149(169-168(148)178-182-179-169)167-85-83-165(181-167)135-67-78-147-145-76-65-133(97-159(145)175(161(147)99-135,110-122(39-15)50-43-27-3)111-123(40-16)51-44-28-4)131-63-74-143-141-72-61-129(93-155(141)173(157(143)95-131,106-118(23)35-11)107-119(24)36-12)127-59-70-139-137-68-56-124(52-47-53-125-57-81-162-163(89-125)177-87-86-176-162)88-151(137)171(153(139)91-127,102-114(19)31-7)103-115(20)32-8/h45-46,54-99,112-123H,25-44,47-53,100-111H2,1-24H3.
What are the key properties of 4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 2465.83 g/mol, XLogP of 52.78, 60 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-7-[5-[7-[7-[9,9-bis(2-methylbutyl)-7-(3-quinoxalin-6-ylpropyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 58876416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).