7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine

C56H46N2S — CID 89074978

About 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine

7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine (PubChem CID 89074978) has the molecular formula C56H46N2S and a molecular weight of 779.07 g/mol. Its IUPAC name is 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine.

Molecular Properties

• Compound Name: 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine
• PubChem CID: 89074978
• Molecular Formula: C56H46N2S
• Molecular Weight: 779.07 g/mol
• Exact Mass: 778.34
• IUPAC Name: 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine
• SMILES: CCC1(CC)c2cc(/C=C/c3ccc(-c4cc(-c5ccccc5)ccc4C4Nc5ccccc5S4)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
• InChI: InChI=1S/C56H46N2S/c1-3-56(4-2)51-36-40(28-33-47(51)48-35-32-46(38-52(48)56)58(44-18-10-6-11-19-44)45-20-12-7-13-21-45)25-24-39-26-29-42(30-27-39)50-37-43(41-16-8-5-9-17-41)31-34-49(50)55-57-53-22-14-15-23-54(53)59-55/h5-38,55,57H,3-4H2,1-2H3/b25-24+
• InChIKey: VUQFVIBDHLMZDR-OCOZRVBESA-N
• XLogP: 15.96
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.07
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	1
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 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine?

The IUPAC name of 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine (CID 89074978) is 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine.

What is the SMILES notation for 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine?

The canonical SMILES for 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine is CCC1(CC)c2cc(/C=C/c3ccc(-c4cc(-c5ccccc5)ccc4C4Nc5ccccc5S4)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.

What is the InChIKey of 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine?

The InChIKey is VUQFVIBDHLMZDR-OCOZRVBESA-N. The full InChI is InChI=1S/C56H46N2S/c1-3-56(4-2)51-36-40(28-33-47(51)48-35-32-46(38-52(48)56)58(44-18-10-6-11-19-44)45-20-12-7-13-21-45)25-24-39-26-29-42(30-27-39)50-37-43(41-16-8-5-9-17-41)31-34-49(50)55-57-53-22-14-15-23-54(53)59-55/h5-38,55,57H,3-4H2,1-2H3/b25-24+.

What are the key properties of 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine?

7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine has a molecular weight of 779.07 g/mol, XLogP of 15.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-2-[4-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine is sourced from PubChem (CID 89074978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).