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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-N-phenylfluoren-2-amine

C98H80N2S2 — CID 146516728

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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-N-phenylfluoren-2-amine (PubChem CID 146516728) has the molecular formula C98H80N2S2 and a molecular weight of 1349.87 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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-N-phenylfluoren-2-amine
• PubChem CID: 146516728
• Molecular Formula: C98H80N2S2
• Molecular Weight: 1349.87 g/mol
• Exact Mass: 1348.58
• 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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-N-phenylfluoren-2-amine
• SMILES: CC(C)(C)c1ccc(C2(c3ccc(Sc4ccc5c(c4)CC5)cc3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)C(c6ccc(Sc8ccc9c(c8)CC9)cc6)(c6ccc(C(C)(C)C)cc6)c6ccccc6-7)cc5)cc4)cc32)cc1
• InChI: InChI=1S/C98H80N2S2/c1-95(2,3)71-35-39-73(40-36-71)97(75-43-55-83(56-44-75)101-85-53-33-67-25-27-69(67)61-85)91-23-15-13-21-87(91)89-59-51-81(63-93(89)97)99(77-17-9-7-10-18-77)79-47-29-65(30-48-79)66-31-49-80(50-32-66)100(78-19-11-8-12-20-78)82-52-60-90-88-22-14-16-24-92(88)98(94(90)64-82,74-41-37-72(38-42-74)96(4,5)6)76-45-57-84(58-46-76)102-86-54-34-68-26-28-70(68)62-86/h7-24,29-64H,25-28H2,1-6H3
• InChIKey: NFXKZAANHALSDK-UHFFFAOYSA-N
• XLogP: 26.11
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1349.87
LogP ≤ 5	26.11
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]-9-(4-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-N-phenylfluoren-2-amine (CID 146516728) 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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-N-phenylfluoren-2-amine is CC(C)(C)c1ccc(C2(c3ccc(Sc4ccc5c(c4)CC5)cc3)c3ccccc3-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)C(c6ccc(Sc8ccc9c(c8)CC9)cc6)(c6ccc(C(C)(C)C)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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-N-phenylfluoren-2-amine?

The InChIKey is NFXKZAANHALSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H80N2S2/c1-95(2,3)71-35-39-73(40-36-71)97(75-43-55-83(56-44-75)101-85-53-33-67-25-27-69(67)61-85)91-23-15-13-21-87(91)89-59-51-81(63-93(89)97)99(77-17-9-7-10-18-77)79-47-29-65(30-48-79)66-31-49-80(50-32-66)100(78-19-11-8-12-20-78)82-52-60-90-88-22-14-16-24-92(88)98(94(90)64-82,74-41-37-72(38-42-74)96(4,5)6)76-45-57-84(58-46-76)102-86-54-34-68-26-28-70(68)62-86/h7-24,29-64H,25-28H2,1-6H3.

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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-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-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-N-phenylfluoren-2-amine has a molecular weight of 1349.87 g/mol, XLogP of 26.11, 15 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]-9-(4-tert-butylphenyl)fluoren-2-yl]anilino)phenyl]phenyl]-9-(4-tert-butylphenyl)-N-phenylfluoren-2-amine is sourced from PubChem (CID 146516728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).