N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine

C58H60N4S — CID 139386609

About N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine

N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine (PubChem CID 139386609) has the molecular formula C58H60N4S and a molecular weight of 845.21 g/mol. Its IUPAC name is N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine.

Molecular Properties

• Compound Name: N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine
• PubChem CID: 139386609
• Molecular Formula: C58H60N4S
• Molecular Weight: 845.21 g/mol
• Exact Mass: 844.45
• IUPAC Name: N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine
• SMILES: CCCCN(CCCC)c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(N(CCCC)CCCC)c6ccccc56)cc4)c4nsnc34)cc2)c2ccccc12
• InChI: InChI=1S/C58H60N4S/c1-5-9-37-61(38-10-6-2)53-35-33-45(47-19-13-15-21-49(47)53)41-25-29-43(30-26-41)55-51-23-17-18-24-52(51)56(58-57(55)59-63-60-58)44-31-27-42(28-32-44)46-34-36-54(50-22-16-14-20-48(46)50)62(39-11-7-3)40-12-8-4/h13-36H,5-12,37-40H2,1-4H3
• InChIKey: OBTJTYBVRHIRBM-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.21
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine?

The IUPAC name of N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine (CID 139386609) is N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine.

What is the SMILES notation for N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine?

The canonical SMILES for N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine is CCCCN(CCCC)c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(N(CCCC)CCCC)c6ccccc56)cc4)c4nsnc34)cc2)c2ccccc12.

What is the InChIKey of N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine?

The InChIKey is OBTJTYBVRHIRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60N4S/c1-5-9-37-61(38-10-6-2)53-35-33-45(47-19-13-15-21-49(47)53)41-25-29-43(30-26-41)55-51-23-17-18-24-52(51)56(58-57(55)59-63-60-58)44-31-27-42(28-32-44)46-34-36-54(50-22-16-14-20-48(46)50)62(39-11-7-3)40-12-8-4/h13-36H,5-12,37-40H2,1-4H3.

What are the key properties of N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine?

N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine has a molecular weight of 845.21 g/mol, XLogP of 16.63, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine is sourced from PubChem (CID 139386609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).