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

C37H48N2S — CID 90352299

IUPAC4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21
InChIInChI=1S/C37H48N2S/c1-7-11-13-27(9-3)23-37(24-28(10-4)14-12-8-2)33-21-25(5)15-18-31(33)32-20-17-29(22-34(32)37)30-19-16-26(6)35-36(30)39-40-38-35/h15-22,27-28H,7-14,23-24H2,1-6H3
InChIKeyAIPVSFRLXJPQII-UHFFFAOYSA-N
MW552.87 g/mol
LogP11.45
Rot. Bonds13

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

4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole (PubChem CID 90352299) has the molecular formula C37H48N2S and a molecular weight of 552.87 g/mol. Its IUPAC name is 4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
PubChem CID90352299
Molecular FormulaC37H48N2S
Molecular Weight552.87 g/mol
Exact Mass552.35
IUPAC Name4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21
InChIInChI=1S/C37H48N2S/c1-7-11-13-27(9-3)23-37(24-28(10-4)14-12-8-2)33-21-25(5)15-18-31(33)32-20-17-29(22-34(32)37)30-19-16-26(6)35-36(30)39-40-38-35/h15-22,27-28H,7-14,23-24H2,1-6H3
InChIKeyAIPVSFRLXJPQII-UHFFFAOYSA-N
XLogP11.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.87
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole (CID 90352299) is 4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3ccc(C)c4nsnc34)cc21.
What is the InChIKey of 4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is AIPVSFRLXJPQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2S/c1-7-11-13-27(9-3)23-37(24-28(10-4)14-12-8-2)33-21-25(5)15-18-31(33)32-20-17-29(22-34(32)37)30-19-16-26(6)35-36(30)39-40-38-35/h15-22,27-28H,7-14,23-24H2,1-6H3.
What are the key properties of 4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole?
4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 552.87 g/mol, XLogP of 11.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 90352299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).