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

C109H134N2S — CID 72615038

About 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

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 (PubChem CID 72615038) has the molecular formula C109H134N2S and a molecular weight of 1504.35 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 72615038
• Molecular Formula: C109H134N2S
• Molecular Weight: 1504.35 g/mol
• Exact Mass: 1503.03
• IUPAC Name: 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
• SMILES: CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C=Cc3ccc(C=Cc4ccc(C)c5nsnc45)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(CC(C)CC)(CC(C)CC)c3cc(-c5ccc6c(c5)C(CC(C)CC)(CC(C)CC)c5cc7c(cc5-6)C(CC(C)CC)(CC(C)CC)c5ccccc5-7)ccc3-4)cc21
• InChI: InChI=1S/C109H134N2S/c1-18-28-32-78(26-9)69-109(70-79(27-10)33-29-19-2)97-56-82(42-41-80-37-39-81(40-38-80)43-46-83-45-36-77(17)104-105(83)111-112-110-104)44-51-89(97)90-52-47-86(59-100(90)109)84-48-53-91-92-54-49-85(58-99(92)107(98(91)57-84,65-73(13)22-5)66-74(14)23-6)87-50-55-93-95-62-102-94(61-103(95)108(101(93)60-87,67-75(15)24-7)68-76(16)25-8)88-34-30-31-35-96(88)106(102,63-71(11)20-3)64-72(12)21-4/h30-31,34-62,71-76,78-79H,18-29,32-33,63-70H2,1-17H3
• InChIKey: MFNWZUABSLUUQI-UHFFFAOYSA-N
• XLogP: 32.57
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1504.35
LogP ≤ 5	32.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(C=Cc3ccc(C=Cc4ccc(C)c5nsnc45)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(CC(C)CC)(CC(C)CC)c3cc(-c5ccc6c(c5)C(CC(C)CC)(CC(C)CC)c5cc7c(cc5-6)C(CC(C)CC)(CC(C)CC)c5ccccc5-7)ccc3-4)cc21.

What is the InChIKey of 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?

The InChIKey is MFNWZUABSLUUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H134N2S/c1-18-28-32-78(26-9)69-109(70-79(27-10)33-29-19-2)97-56-82(42-41-80-37-39-81(40-38-80)43-46-83-45-36-77(17)104-105(83)111-112-110-104)44-51-89(97)90-52-47-86(59-100(90)109)84-48-53-91-92-54-49-85(58-99(92)107(98(91)57-84,65-73(13)22-5)66-74(14)23-6)87-50-55-93-95-62-102-94(61-103(95)108(101(93)60-87,67-75(15)24-7)68-76(16)25-8)88-34-30-31-35-96(88)106(102,63-71(11)20-3)64-72(12)21-4/h30-31,34-62,71-76,78-79H,18-29,32-33,63-70H2,1-17H3.

What are the key properties of 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?

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 has a molecular weight of 1504.35 g/mol, XLogP of 32.57, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 72615038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).