N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine

C60H40N4S2 — CID 59707513

About N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine

N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine (PubChem CID 59707513) has the molecular formula C60H40N4S2 and a molecular weight of 881.14 g/mol. Its IUPAC name is N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
• PubChem CID: 59707513
• Molecular Formula: C60H40N4S2
• Molecular Weight: 881.14 g/mol
• Exact Mass: 880.27
• IUPAC Name: N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6nc7ccccc7s6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)c3cccc4ccccc34)cc2)cc1
• InChI: InChI=1S/C60H40N4S2/c1-2-11-41(12-3-1)42-23-33-51(34-24-42)64(56-18-10-14-45-13-4-5-15-53(45)56)52-35-25-44(26-36-52)43-21-31-48(32-22-43)63(49-37-27-46(28-38-49)59-61-54-16-6-8-19-57(54)65-59)50-39-29-47(30-40-50)60-62-55-17-7-9-20-58(55)66-60/h1-40H
• InChIKey: ALESSDTXZJLNGS-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 32.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.14
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

The IUPAC name of N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine (CID 59707513) is N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine.

What is the SMILES notation for N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

The canonical SMILES for N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6nc7ccccc7s6)cc5)c5ccc(-c6nc7ccccc7s6)cc5)cc4)cc3)c3cccc4ccccc34)cc2)cc1.

What is the InChIKey of N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

The InChIKey is ALESSDTXZJLNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N4S2/c1-2-11-41(12-3-1)42-23-33-51(34-24-42)64(56-18-10-14-45-13-4-5-15-53(45)56)52-35-25-44(26-36-52)43-21-31-48(32-22-43)63(49-37-27-46(28-38-49)59-61-54-16-6-8-19-57(54)65-59)50-39-29-47(30-40-50)60-62-55-17-7-9-20-58(55)66-60/h1-40H.

What are the key properties of N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine has a molecular weight of 881.14 g/mol, XLogP of 17.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine is sourced from PubChem (CID 59707513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).