4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole

C72H60F3N3O2S — CID 102162086

IUPAC4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole
SMILESCCC(C)Oc1ccc(-c2cc(-c3ccc(OC(C)CC)cc3)cc(-c3ccc(-c4ccc5c(c4)C(CC)(CC)c4cc(-n6c7ccc(-c8cccc9ccccc89)cc7c7ccc(C(F)(F)F)cc76)ccc4-5)c4nsnc34)c2)cc1
InChIInChI=1S/C72H60F3N3O2S/c1-7-43(5)79-55-26-18-45(19-27-55)50-36-51(46-20-28-56(29-21-46)80-44(6)8-2)38-52(37-50)60-34-33-59(69-70(60)77-81-76-69)49-22-30-61-62-32-25-54(42-66(62)71(9-3,10-4)65(61)40-49)78-67-35-23-48(58-17-13-15-47-14-11-12-16-57(47)58)39-64(67)63-31-24-53(41-68(63)78)72(73,74)75/h11-44H,7-10H2,1-6H3
InChIKeyKJMISPWRZFUPSU-UHFFFAOYSA-N
MW1088.35 g/mol
LogP20.74
Rot. Bonds14

About 4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole

4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole (PubChem CID 102162086) has the molecular formula C72H60F3N3O2S and a molecular weight of 1088.35 g/mol. Its IUPAC name is 4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole
PubChem CID102162086
Molecular FormulaC72H60F3N3O2S
Molecular Weight1088.35 g/mol
Exact Mass1087.44
IUPAC Name4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole
SMILESCCC(C)Oc1ccc(-c2cc(-c3ccc(OC(C)CC)cc3)cc(-c3ccc(-c4ccc5c(c4)C(CC)(CC)c4cc(-n6c7ccc(-c8cccc9ccccc89)cc7c7ccc(C(F)(F)F)cc76)ccc4-5)c4nsnc34)c2)cc1
InChIInChI=1S/C72H60F3N3O2S/c1-7-43(5)79-55-26-18-45(19-27-55)50-36-51(46-20-28-56(29-21-46)80-44(6)8-2)38-52(37-50)60-34-33-59(69-70(60)77-81-76-69)49-22-30-61-62-32-25-54(42-66(62)71(9-3,10-4)65(61)40-49)78-67-35-23-48(58-17-13-15-47-14-11-12-16-57(47)58)39-64(67)63-31-24-53(41-68(63)78)72(73,74)75/h11-44H,7-10H2,1-6H3
InChIKeyKJMISPWRZFUPSU-UHFFFAOYSA-N
XLogP20.74
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.35
LogP ≤ 520.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole (CID 102162086) is 4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole is CCC(C)Oc1ccc(-c2cc(-c3ccc(OC(C)CC)cc3)cc(-c3ccc(-c4ccc5c(c4)C(CC)(CC)c4cc(-n6c7ccc(-c8cccc9ccccc89)cc7c7ccc(C(F)(F)F)cc76)ccc4-5)c4nsnc34)c2)cc1.
What is the InChIKey of 4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is KJMISPWRZFUPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60F3N3O2S/c1-7-43(5)79-55-26-18-45(19-27-55)50-36-51(46-20-28-56(29-21-46)80-44(6)8-2)38-52(37-50)60-34-33-59(69-70(60)77-81-76-69)49-22-30-61-62-32-25-54(42-66(62)71(9-3,10-4)65(61)40-49)78-67-35-23-48(58-17-13-15-47-14-11-12-16-57(47)58)39-64(67)63-31-24-53(41-68(63)78)72(73,74)75/h11-44H,7-10H2,1-6H3.
What are the key properties of 4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole?
4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1088.35 g/mol, XLogP of 20.74, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-butan-2-yloxyphenyl)phenyl]-7-[9,9-diethyl-7-[6-naphthalen-1-yl-2-(trifluoromethyl)carbazol-9-yl]fluoren-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 102162086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).