N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline

C93H98N2O4 — CID 58654793

About N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline

N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline (PubChem CID 58654793) has the molecular formula C93H98N2O4 and a molecular weight of 1307.82 g/mol. Its IUPAC name is N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline.

Molecular Properties

• Compound Name: N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline
• PubChem CID: 58654793
• Molecular Formula: C93H98N2O4
• Molecular Weight: 1307.82 g/mol
• Exact Mass: 1306.75
• IUPAC Name: N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline
• SMILES: CCC(C)COc1ccc(C2(c3ccc4c(c3)C(CC(C)CC)(CC(C)CC)c3ccccc3-4)c3cc(C)ccc3-c3ccc(Cc4ccc(N(c5ccc(OC)cc5)c5ccc(-c6ccc(N(c7ccc(C)cc7)c7ccc(OC)cc7)cc6)cc5)cc4)cc32)cc1OCC(C)CC
• InChI: InChI=1S/C93H98N2O4/c1-13-62(5)58-92(59-63(6)14-2)86-20-18-17-19-82(86)83-51-31-72(56-87(83)92)93(73-32-52-90(98-60-64(7)15-3)91(57-73)99-61-65(8)16-4)88-53-67(10)23-49-84(88)85-50-26-69(55-89(85)93)54-68-24-35-75(36-25-68)95(79-43-47-81(97-12)48-44-79)77-39-29-71(30-40-77)70-27-37-76(38-28-70)94(74-33-21-66(9)22-34-74)78-41-45-80(96-11)46-42-78/h17-53,55-57,62-65H,13-16,54,58-61H2,1-12H3
• InChIKey: NUOOKLTURVFFMF-UHFFFAOYSA-N
• XLogP: 24.87
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1307.82
LogP ≤ 5	24.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline?

The IUPAC name of N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline (CID 58654793) is N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline.

What is the SMILES notation for N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline?

The canonical SMILES for N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline is CCC(C)COc1ccc(C2(c3ccc4c(c3)C(CC(C)CC)(CC(C)CC)c3ccccc3-4)c3cc(C)ccc3-c3ccc(Cc4ccc(N(c5ccc(OC)cc5)c5ccc(-c6ccc(N(c7ccc(C)cc7)c7ccc(OC)cc7)cc6)cc5)cc4)cc32)cc1OCC(C)CC.

What is the InChIKey of N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline?

The InChIKey is NUOOKLTURVFFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H98N2O4/c1-13-62(5)58-92(59-63(6)14-2)86-20-18-17-19-82(86)83-51-31-72(56-87(83)92)93(73-32-52-90(98-60-64(7)15-3)91(57-73)99-61-65(8)16-4)88-53-67(10)23-49-84(88)85-50-26-69(55-89(85)93)54-68-24-35-75(36-25-68)95(79-43-47-81(97-12)48-44-79)77-39-29-71(30-40-77)70-27-37-76(38-28-70)94(74-33-21-66(9)22-34-74)78-41-45-80(96-11)46-42-78/h17-53,55-57,62-65H,13-16,54,58-61H2,1-12H3.

What are the key properties of N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline?

N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline has a molecular weight of 1307.82 g/mol, XLogP of 24.87, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-methylfluoren-2-yl]methyl]-N-(4-methoxyphenyl)anilino]phenyl]phenyl]-N-(4-methoxyphenyl)-4-methylaniline is sourced from PubChem (CID 58654793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).