4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole

C105H130N2S — CID 23568231

IUPAC4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-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)c5cc(-c7ccc8c(c7)C(CC(C)CC)(CC(C)CC)c7ccccc7-8)ccc5-6)ccc3-4)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21
InChIInChI=1S/C105H130N2S/c1-18-28-32-74(26-9)65-105(66-75(27-10)33-29-19-2)98-57-81(42-50-90(98)91-51-43-82(58-99(91)105)83-44-36-73(17)100-101(83)107-108-106-100)80-41-49-89-88-48-40-79(55-96(88)104(97(89)56-80,63-71(15)24-7)64-72(16)25-8)78-39-47-87-86-46-38-77(53-94(86)103(95(87)54-78,61-69(13)22-5)62-70(14)23-6)76-37-45-85-84-34-30-31-35-92(84)102(93(85)52-76,59-67(11)20-3)60-68(12)21-4/h30-31,34-58,67-72,74-75H,18-29,32-33,59-66H2,1-17H3
InChIKeyVHWGGDQTBPNRIK-UHFFFAOYSA-N
MW1452.28 g/mol
LogP31.56
Rot. Bonds34

About 4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole

4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole (PubChem CID 23568231) has the molecular formula C105H130N2S and a molecular weight of 1452.28 g/mol. Its IUPAC name is 4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
PubChem CID23568231
Molecular FormulaC105H130N2S
Molecular Weight1452.28 g/mol
Exact Mass1451.00
IUPAC Name4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-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)c5cc(-c7ccc8c(c7)C(CC(C)CC)(CC(C)CC)c7ccccc7-8)ccc5-6)ccc3-4)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21
InChIInChI=1S/C105H130N2S/c1-18-28-32-74(26-9)65-105(66-75(27-10)33-29-19-2)98-57-81(42-50-90(98)91-51-43-82(58-99(91)105)83-44-36-73(17)100-101(83)107-108-106-100)80-41-49-89-88-48-40-79(55-96(88)104(97(89)56-80,63-71(15)24-7)64-72(16)25-8)78-39-47-87-86-46-38-77(53-94(86)103(95(87)54-78,61-69(13)22-5)62-70(14)23-6)76-37-45-85-84-34-30-31-35-92(84)102(93(85)52-76,59-67(11)20-3)60-68(12)21-4/h30-31,34-58,67-72,74-75H,18-29,32-33,59-66H2,1-17H3
InChIKeyVHWGGDQTBPNRIK-UHFFFAOYSA-N
XLogP31.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001452.28
LogP ≤ 531.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 90352299
4-[2-[4-[2-[7-[9,9-bis(2-methylbutyl)-7-[6,6,12,12-tetrakis(2-methylbutyl)indeno[1,2-b]fluoren-2-yl]fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]ethenyl]-7-methyl-2,1,3-benzothiadiazole
CID 72615038
2,7-bis[4-[9,9-bis(2-ethylhexyl)fluoren-2-yl]phenyl]-9,9-bis(2-ethylhexyl)fluorene
CID 101111092
2-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluorene
CID 21028071
3-[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]-10-[7-[7-[9,9-bis(2-methylbutyl)-7-[3-(3-methylphenyl)propyl]fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]perylene
CID 58876415
2-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-[7-[7-[7-methyl-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluorene
CID 21028072
2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479734
2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479733
9-[9,9-bis(2-ethylhexyl)fluoren-2-yl]anthracene
CID 101402218
2-[7-(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluoren-2-yl]-9,9-bis(2-methylbutyl)-7-(7-methyl-9,9-dipropylfluoren-2-yl)fluorene
CID 23568230
2-[9,9-bis(2-methylbutyl)-7-[9-(2-methylbutyl)-9-(2-methylpropyl)fluoren-2-yl]fluoren-2-yl]-7-[7-methyl-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluorene
CID 21028080
2,7-bis(4-bromophenyl)-9,9-bis(2-ethylhexyl)fluorene
CID 86093242

Frequently Asked Questions

What is the IUPAC name of 4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole (CID 23568231) is 4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-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)c5cc(-c7ccc8c(c7)C(CC(C)CC)(CC(C)CC)c7ccccc7-8)ccc5-6)ccc3-4)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21.
What is the InChIKey of 4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is VHWGGDQTBPNRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H130N2S/c1-18-28-32-74(26-9)65-105(66-75(27-10)33-29-19-2)98-57-81(42-50-90(98)91-51-43-82(58-99(91)105)83-44-36-73(17)100-101(83)107-108-106-100)80-41-49-89-88-48-40-79(55-96(88)104(97(89)56-80,63-71(15)24-7)64-72(16)25-8)78-39-47-87-86-46-38-77(53-94(86)103(95(87)54-78,61-69(13)22-5)62-70(14)23-6)76-37-45-85-84-34-30-31-35-92(84)102(93(85)52-76,59-67(11)20-3)60-68(12)21-4/h30-31,34-58,67-72,74-75H,18-29,32-33,59-66H2,1-17H3.
What are the key properties of 4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 1452.28 g/mol, XLogP of 31.56, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 23568231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).