7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole

C78H46N2S — CID 58988854

IUPAC7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(c2-c2ccccc2)-c2cccc4c(-c5ccc(-c6ccc7c8c(cccc68)-c6c-7c(-c7ccccc7)c7ccccc7c6-c6ccccc6)c6nsnc56)ccc-3c24)cc1
InChIInChI=1S/C78H46N2S/c1-7-23-47(24-8-1)65-57-35-19-20-36-58(57)66(48-25-9-2-10-26-48)74-63-45-41-53(55-37-21-39-61(71(55)63)73(65)74)59-43-44-60(78-77(59)79-81-80-78)54-42-46-64-72-56(54)38-22-40-62(72)75-69(51-31-15-5-16-32-51)67(49-27-11-3-12-28-49)68(50-29-13-4-14-30-50)70(76(64)75)52-33-17-6-18-34-52/h1-46H
InChIKeyUGICNWCDNPHDJS-UHFFFAOYSA-N
MW1043.31 g/mol
LogP21.78
Rot. Bonds8

About 7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole

7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole (PubChem CID 58988854) has the molecular formula C78H46N2S and a molecular weight of 1043.31 g/mol. Its IUPAC name is 7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole
PubChem CID58988854
Molecular FormulaC78H46N2S
Molecular Weight1043.31 g/mol
Exact Mass1042.34
IUPAC Name7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(c2-c2ccccc2)-c2cccc4c(-c5ccc(-c6ccc7c8c(cccc68)-c6c-7c(-c7ccccc7)c7ccccc7c6-c6ccccc6)c6nsnc56)ccc-3c24)cc1
InChIInChI=1S/C78H46N2S/c1-7-23-47(24-8-1)65-57-35-19-20-36-58(57)66(48-25-9-2-10-26-48)74-63-45-41-53(55-37-21-39-61(71(55)63)73(65)74)59-43-44-60(78-77(59)79-81-80-78)54-42-46-64-72-56(54)38-22-40-62(72)75-69(51-31-15-5-16-32-51)67(49-27-11-3-12-28-49)68(50-29-13-4-14-30-50)70(76(64)75)52-33-17-6-18-34-52/h1-46H
InChIKeyUGICNWCDNPHDJS-UHFFFAOYSA-N
XLogP21.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.31
LogP ≤ 521.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
3-(7,10-diphenylfluoranthen-3-yl)-7,9,10,12-tetraphenylbenzo[k]fluoranthene
CID 58988912
3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene
CID 58988857
4-[3-(6-phenyldibenzothiophen-4-yl)-7-pyridin-4-ylbenzo[k]fluoranthen-12-yl]pyridine
CID 90209790
7,8,9,10-tetraphenyl-3-[10-(7,8,9,10-tetraphenylfluoranthen-3-yl)anthracen-9-yl]fluoranthene;7,8,9,10-tetraphenyl-3-[4-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-1-yl]fluoranthene;7,8,9,10-tetraphenyl-3-[6-(7,8,9,10-tetraphenylfluoranthen-3-yl)naphthalen-2-yl]fluoranthene
CID 161027167
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
3-[4-[7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthen-3-yl]naphthalen-1-yl]-7,10-bis(4-methoxyphenyl)-8,9-diphenylfluoranthene
CID 163603931
3-(3,5-difluorophenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 58988793
boranuide;8-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-13-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7,9,11(26),12,14,16,18(25),19,21,23-tridecaene;7,14,37-triphenyltridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3(19),4(16),5(45),6,8,10,12,14,17,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene
CID 157120160
2-(10-phenylanthracen-9-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)dibenzothiophene
CID 90209780
6-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-phenyldibenzothiophene
CID 90209671

Frequently Asked Questions

What is the IUPAC name of 7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole (CID 58988854) is 7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole is c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(c2-c2ccccc2)-c2cccc4c(-c5ccc(-c6ccc7c8c(cccc68)-c6c-7c(-c7ccccc7)c7ccccc7c6-c6ccccc6)c6nsnc56)ccc-3c24)cc1.
What is the InChIKey of 7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole?
The InChIKey is UGICNWCDNPHDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46N2S/c1-7-23-47(24-8-1)65-57-35-19-20-36-58(57)66(48-25-9-2-10-26-48)74-63-45-41-53(55-37-21-39-61(71(55)63)73(65)74)59-43-44-60(78-77(59)79-81-80-78)54-42-46-64-72-56(54)38-22-40-62(72)75-69(51-31-15-5-16-32-51)67(49-27-11-3-12-28-49)68(50-29-13-4-14-30-50)70(76(64)75)52-33-17-6-18-34-52/h1-46H.
What are the key properties of 7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole?
7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole has a molecular weight of 1043.31 g/mol, XLogP of 21.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 58988854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).