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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine

C103H76N2S2 — CID 138514185

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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 138514185) has the molecular formula C103H76N2S2 and a molecular weight of 1405.89 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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
• PubChem CID: 138514185
• Molecular Formula: C103H76N2S2
• Molecular Weight: 1405.89 g/mol
• Exact Mass: 1404.54
• 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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
• SMILES: CC12C=CC(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C(c5ccccc5)(c5ccc(Sc7ccc8c(c7)CC8)cc5)c5ccccc5-6)cc4)cc3)=CC1C(c1ccccc1)(c1ccc(Sc3ccc4c(c3)CC4)cc1)c1ccccc12
• InChI: InChI=1S/C103H76N2S2/c1-101-65-64-89(69-100(101)103(81-24-12-5-13-25-81,98-29-17-16-28-97(98)101)83-46-61-91(62-47-83)107-93-58-43-77-31-33-79(77)67-93)105(86-50-36-73(37-51-86)71-20-8-3-9-21-71)87-54-40-75(41-55-87)74-38-52-85(53-39-74)104(84-48-34-72(35-49-84)70-18-6-2-7-19-70)88-56-63-95-94-26-14-15-27-96(94)102(99(95)68-88,80-22-10-4-11-23-80)82-44-59-90(60-45-82)106-92-57-42-76-30-32-78(76)66-92/h2-29,34-69,100H,30-33H2,1H3
• InChIKey: WQHNMUHDNVDGLC-UHFFFAOYSA-N
• XLogP: 26.53
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1405.89
LogP ≤ 5	26.53
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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine (CID 138514185) 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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine is CC12C=CC(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6c(c5)C(c5ccccc5)(c5ccc(Sc7ccc8c(c7)CC8)cc5)c5ccccc5-6)cc4)cc3)=CC1C(c1ccccc1)(c1ccc(Sc3ccc4c(c3)CC4)cc1)c1ccccc12.

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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine?

The InChIKey is WQHNMUHDNVDGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H76N2S2/c1-101-65-64-89(69-100(101)103(81-24-12-5-13-25-81,98-29-17-16-28-97(98)101)83-46-61-91(62-47-83)107-93-58-43-77-31-33-79(77)67-93)105(86-50-36-73(37-51-86)71-20-8-3-9-21-71)87-54-40-75(41-55-87)74-38-52-85(53-39-74)104(84-48-34-72(35-49-84)70-18-6-2-7-19-70)88-56-63-95-94-26-14-15-27-96(94)102(99(95)68-88,80-22-10-4-11-23-80)82-44-59-90(60-45-82)106-92-57-42-76-30-32-78(76)66-92/h2-29,34-69,100H,30-33H2,1H3.

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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 1405.89 g/mol, XLogP of 26.53, 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]-4a-methyl-9-phenyl-9aH-fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 138514185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).