N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine

C64H54N4 — CID 140854187

About N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine

N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine (PubChem CID 140854187) has the molecular formula C64H54N4 and a molecular weight of 879.16 g/mol. Its IUPAC name is N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine
• PubChem CID: 140854187
• Molecular Formula: C64H54N4
• Molecular Weight: 879.16 g/mol
• Exact Mass: 878.43
• IUPAC Name: N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccn4)c4cccc5ccccc45)c3)nc(-c3cc(-c4ccccc4)cc4c3[nH]c3ccc(-c5ccccc5)cc34)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C64H54N4/c1-63(2,3)50-33-47(34-51(41-50)64(4,5)6)49-39-58(46-25-17-26-52(35-46)68(61-29-15-16-32-65-61)60-28-18-24-44-23-13-14-27-53(44)60)66-59(40-49)56-38-48(43-21-11-8-12-22-43)37-55-54-36-45(42-19-9-7-10-20-42)30-31-57(54)67-62(55)56/h7-41,67H,1-6H3
• InChIKey: NXEQCFJVPRVPGT-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.16
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine?

The IUPAC name of N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine (CID 140854187) is N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine.

What is the SMILES notation for N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine?

The canonical SMILES for N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine is CC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccn4)c4cccc5ccccc45)c3)nc(-c3cc(-c4ccccc4)cc4c3[nH]c3ccc(-c5ccccc5)cc34)c2)cc(C(C)(C)C)c1.

What is the InChIKey of N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine?

The InChIKey is NXEQCFJVPRVPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54N4/c1-63(2,3)50-33-47(34-51(41-50)64(4,5)6)49-39-58(46-25-17-26-52(35-46)68(61-29-15-16-32-65-61)60-28-18-24-44-23-13-14-27-53(44)60)66-59(40-49)56-38-48(43-21-11-8-12-22-43)37-55-54-36-45(42-19-9-7-10-20-42)30-31-57(54)67-62(55)56/h7-41,67H,1-6H3.

What are the key properties of N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine?

N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine has a molecular weight of 879.16 g/mol, XLogP of 17.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3,5-ditert-butylphenyl)-6-(3,6-diphenyl-9H-carbazol-1-yl)-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine is sourced from PubChem (CID 140854187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).