(7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine

C63H55NS — CID 143984017

About (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine

(7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine (PubChem CID 143984017) has the molecular formula C63H55NS and a molecular weight of 858.21 g/mol. Its IUPAC name is (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine.

Molecular Properties

• Compound Name: (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine
• PubChem CID: 143984017
• Molecular Formula: C63H55NS
• Molecular Weight: 858.21 g/mol
• Exact Mass: 857.41
• IUPAC Name: (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine
• SMILES: CCC1(CC)c2cc(/C=C/c3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)ccc2-c2ccc(N(C3=CC4CCCC[C@@H]4S3)c3ccccc3)cc21
• InChI: InChI=1S/C63H55NS/c1-3-63(4-2)56-40-44(35-38-53(56)54-39-37-52(43-57(54)63)64(51-31-18-9-19-32-51)59-42-49-30-20-21-33-58(49)65-59)34-36-50-41-55(45-22-10-5-11-23-45)61(47-26-14-7-15-27-47)62(48-28-16-8-17-29-48)60(50)46-24-12-6-13-25-46/h5-19,22-29,31-32,34-43,49,58H,3-4,20-21,30,33H2,1-2H3/b36-34+/t49?,58-/m0/s1
• InChIKey: OXNGIDMHMCZZHR-XABHYKIXSA-N
• XLogP: 17.90
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.21
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine?

The IUPAC name of (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine (CID 143984017) is (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine.

What is the SMILES notation for (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine?

The canonical SMILES for (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine is CCC1(CC)c2cc(/C=C/c3cc(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)ccc2-c2ccc(N(C3=CC4CCCC[C@@H]4S3)c3ccccc3)cc21.

What is the InChIKey of (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine?

The InChIKey is OXNGIDMHMCZZHR-XABHYKIXSA-N. The full InChI is InChI=1S/C63H55NS/c1-3-63(4-2)56-40-44(35-38-53(56)54-39-37-52(43-57(54)63)64(51-31-18-9-19-32-51)59-42-49-30-20-21-33-58(49)65-59)34-36-50-41-55(45-22-10-5-11-23-45)61(47-26-14-7-15-27-47)62(48-28-16-8-17-29-48)60(50)46-24-12-6-13-25-46/h5-19,22-29,31-32,34-43,49,58H,3-4,20-21,30,33H2,1-2H3/b36-34+/t49?,58-/m0/s1.

What are the key properties of (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine?

(7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine has a molecular weight of 858.21 g/mol, XLogP of 17.90, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7aS)-N-[9,9-diethyl-7-[(E)-2-(2,3,4,5-tetraphenylphenyl)ethenyl]fluoren-2-yl]-N-phenyl-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 143984017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).