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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-2-amine

C102H72N2S2 — CID 146516771

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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-2-amine (PubChem CID 146516771) has the molecular formula C102H72N2S2 and a molecular weight of 1389.85 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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-2-amine
• PubChem CID: 146516771
• Molecular Formula: C102H72N2S2
• Molecular Weight: 1389.85 g/mol
• Exact Mass: 1388.51
• 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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-2-amine
• SMILES: c1ccc(-c2ccc3c(c2)C(c2ccccc2)(c2ccc(Sc4ccc5c(c4)CC5)cc2)c2cc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)C(c6ccccc6)(c6ccc(Sc8ccc9c(c8)CC9)cc6)c6cc(-c8ccccc8)ccc6-7)cc5)cc4)ccc2-3)cc1
• InChI: InChI=1S/C102H72N2S2/c1-7-19-69(20-8-1)77-41-59-93-95-61-51-87(67-99(95)101(97(93)65-77,79-23-11-3-12-24-79)81-43-55-89(56-44-81)105-91-53-39-73-31-33-75(73)63-91)103(83-27-15-5-16-28-83)85-47-35-71(36-48-85)72-37-49-86(50-38-72)104(84-29-17-6-18-30-84)88-52-62-96-94-60-42-78(70-21-9-2-10-22-70)66-98(94)102(100(96)68-88,80-25-13-4-14-26-80)82-45-57-90(58-46-82)106-92-54-40-74-32-34-76(74)64-92/h1-30,35-68H,31-34H2
• InChIKey: JJNBVLLURVYEMX-UHFFFAOYSA-N
• XLogP: 26.85
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1389.85
LogP ≤ 5	26.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-2-amine (CID 146516771) 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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-2-amine is c1ccc(-c2ccc3c(c2)C(c2ccccc2)(c2ccc(Sc4ccc5c(c4)CC5)cc2)c2cc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)C(c6ccccc6)(c6ccc(Sc8ccc9c(c8)CC9)cc6)c6cc(-c8ccccc8)ccc6-7)cc5)cc4)ccc2-3)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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-2-amine?

The InChIKey is JJNBVLLURVYEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H72N2S2/c1-7-19-69(20-8-1)77-41-59-93-95-61-51-87(67-99(95)101(97(93)65-77,79-23-11-3-12-24-79)81-43-55-89(56-44-81)105-91-53-39-73-31-33-75(73)63-91)103(83-27-15-5-16-28-83)85-47-35-71(36-48-85)72-37-49-86(50-38-72)104(84-29-17-6-18-30-84)88-52-62-96-94-60-42-78(70-21-9-2-10-22-70)66-98(94)102(100(96)68-88,80-25-13-4-14-26-80)82-45-57-90(58-46-82)106-92-54-40-74-32-34-76(74)64-92/h1-30,35-68H,31-34H2.

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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-2-amine has a molecular weight of 1389.85 g/mol, XLogP of 26.85, 17 rotatable bonds, 0 hydrogen bond donors, and 4 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]-7,9-diphenylfluoren-2-yl]anilino)phenyl]phenyl]-N,7,9-triphenylfluoren-2-amine is sourced from PubChem (CID 146516771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).