4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline

C72H72N2 — CID 58233056

About 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline

4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline (PubChem CID 58233056) has the molecular formula C72H72N2 and a molecular weight of 965.38 g/mol. Its IUPAC name is 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline
• PubChem CID: 58233056
• Molecular Formula: C72H72N2
• Molecular Weight: 965.38 g/mol
• Exact Mass: 964.57
• IUPAC Name: 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline
• SMILES: CCCCCCCCc1ccc2ccccc2c1-c1c(CCCCCCCC)cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c2ccccc12
• InChI: InChI=1S/C72H72N2/c1-3-5-7-9-11-16-29-59-41-40-57-28-24-25-37-67(57)71(59)72-60(30-17-12-10-8-6-4-2)54-70(68-38-26-27-39-69(68)72)58-46-52-66(53-47-58)74(63-35-22-15-23-36-63)65-50-44-56(45-51-65)55-42-48-64(49-43-55)73(61-31-18-13-19-32-61)62-33-20-14-21-34-62/h13-15,18-28,31-54H,3-12,16-17,29-30H2,1-2H3
• InChIKey: BQIAWUGZGLWEAX-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.38
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline (CID 58233056) is 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline is CCCCCCCCc1ccc2ccccc2c1-c1c(CCCCCCCC)cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c2ccccc12.

What is the InChIKey of 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline?

The InChIKey is BQIAWUGZGLWEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72N2/c1-3-5-7-9-11-16-29-59-41-40-57-28-24-25-37-67(57)71(59)72-60(30-17-12-10-8-6-4-2)54-70(68-38-26-27-39-69(68)72)58-46-52-66(53-47-58)74(63-35-22-15-23-36-63)65-50-44-56(45-51-65)55-42-48-64(49-43-55)73(61-31-18-13-19-32-61)62-33-20-14-21-34-62/h13-15,18-28,31-54H,3-12,16-17,29-30H2,1-2H3.

What are the key properties of 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline?

4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline has a molecular weight of 965.38 g/mol, XLogP of 21.74, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 58233056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).