9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine

C98H80N2O4S2 — CID 146516723

About 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine

9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine (PubChem CID 146516723) has the molecular formula C98H80N2O4S2 and a molecular weight of 1413.86 g/mol. Its IUPAC name is 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine.

Molecular Properties

• Compound Name: 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine
• PubChem CID: 146516723
• Molecular Formula: C98H80N2O4S2
• Molecular Weight: 1413.86 g/mol
• Exact Mass: 1412.56
• IUPAC Name: 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine
• SMILES: CCOCCOc1ccc(C2(c3ccc(Sc4ccc5c(c4)CC5)cc3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)C(c6ccc(OCCOCC)cc6)(c6ccc(Sc8ccc9c(c8)CC9)cc6)c6ccccc6-7)cc5)cc4)cc32)cc1
• InChI: InChI=1S/C98H80N2O4S2/c1-3-101-59-61-103-83-47-33-73(34-48-83)97(75-37-53-85(54-38-75)105-87-51-31-69-23-25-71(69)63-87)93-21-13-11-19-89(93)91-57-45-81(65-95(91)97)99(77-15-7-5-8-16-77)79-41-27-67(28-42-79)68-29-43-80(44-30-68)100(78-17-9-6-10-18-78)82-46-58-92-90-20-12-14-22-94(90)98(96(92)66-82,74-35-49-84(50-36-74)104-62-60-102-4-2)76-39-55-86(56-40-76)106-88-52-32-70-24-26-72(70)64-88/h5-22,27-58,63-66H,3-4,23-26,59-62H2,1-2H3
• InChIKey: LWEVAXIXJUUQLJ-UHFFFAOYSA-N
• XLogP: 24.35
• TPSA: 43.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.86
LogP ≤ 5	24.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine?

The IUPAC name of 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine (CID 146516723) is 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine.

What is the SMILES notation for 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine?

The canonical SMILES for 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine is CCOCCOc1ccc(C2(c3ccc(Sc4ccc5c(c4)CC5)cc3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)C(c6ccc(OCCOCC)cc6)(c6ccc(Sc8ccc9c(c8)CC9)cc6)c6ccccc6-7)cc5)cc4)cc32)cc1.

What is the InChIKey of 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine?

The InChIKey is LWEVAXIXJUUQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H80N2O4S2/c1-3-101-59-61-103-83-47-33-73(34-48-83)97(75-37-53-85(54-38-75)105-87-51-31-69-23-25-71(69)63-87)93-21-13-11-19-89(93)91-57-45-81(65-95(91)97)99(77-15-7-5-8-16-77)79-41-27-67(28-42-79)68-29-43-80(44-30-68)100(78-17-9-6-10-18-78)82-46-58-92-90-20-12-14-22-94(90)98(96(92)66-82,74-35-49-84(50-36-74)104-62-60-102-4-2)76-39-55-86(56-40-76)106-88-52-32-70-24-26-72(70)64-88/h5-22,27-58,63-66H,3-4,23-26,59-62H2,1-2H3.

What are the key properties of 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine?

9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine has a molecular weight of 1413.86 g/mol, XLogP of 24.35, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylsulfanyl)phenyl]-9-[4-(2-ethoxyethoxy)phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-(2-ethoxyethoxy)phenyl]-N-phenylfluoren-2-amine is sourced from PubChem (CID 146516723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).