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

C58H58N4 — CID 140854012

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

N-[3-[4-(3,5-ditert-butylphenyl)-6-[3,6-di(propan-2-yl)-9H-carbazol-1-yl]-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine (PubChem CID 140854012) has the molecular formula C58H58N4 and a molecular weight of 811.13 g/mol. Its IUPAC name is N-[3-[4-(3,5-ditert-butylphenyl)-6-[3,6-di(propan-2-yl)-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-di(propan-2-yl)-9H-carbazol-1-yl]-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine
• PubChem CID: 140854012
• Molecular Formula: C58H58N4
• Molecular Weight: 811.13 g/mol
• Exact Mass: 810.47
• IUPAC Name: N-[3-[4-(3,5-ditert-butylphenyl)-6-[3,6-di(propan-2-yl)-9H-carbazol-1-yl]-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine
• SMILES: CC(C)c1ccc2[nH]c3c(-c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(-c5cccc(N(c6ccccn6)c6cccc7ccccc67)c5)n4)cc(C(C)C)cc3c2c1
• InChI: InChI=1S/C58H58N4/c1-36(2)39-24-25-51-48(30-39)49-31-41(37(3)4)32-50(56(49)61-51)53-34-43(42-27-44(57(5,6)7)35-45(28-42)58(8,9)10)33-52(60-53)40-19-15-20-46(29-40)62(55-23-13-14-26-59-55)54-22-16-18-38-17-11-12-21-47(38)54/h11-37,61H,1-10H3
• InChIKey: SXSYCDLJIDMBPY-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.13
LogP ≤ 5	16.58
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-di(propan-2-yl)-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-di(propan-2-yl)-9H-carbazol-1-yl]-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine (CID 140854012) is N-[3-[4-(3,5-ditert-butylphenyl)-6-[3,6-di(propan-2-yl)-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-di(propan-2-yl)-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-di(propan-2-yl)-9H-carbazol-1-yl]-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine is CC(C)c1ccc2[nH]c3c(-c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(-c5cccc(N(c6ccccn6)c6cccc7ccccc67)c5)n4)cc(C(C)C)cc3c2c1.

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

The InChIKey is SXSYCDLJIDMBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58N4/c1-36(2)39-24-25-51-48(30-39)49-31-41(37(3)4)32-50(56(49)61-51)53-34-43(42-27-44(57(5,6)7)35-45(28-42)58(8,9)10)33-52(60-53)40-19-15-20-46(29-40)62(55-23-13-14-26-59-55)54-22-16-18-38-17-11-12-21-47(38)54/h11-37,61H,1-10H3.

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

N-[3-[4-(3,5-ditert-butylphenyl)-6-[3,6-di(propan-2-yl)-9H-carbazol-1-yl]-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine has a molecular weight of 811.13 g/mol, XLogP of 16.58, 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-di(propan-2-yl)-9H-carbazol-1-yl]-2-pyridinyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine is sourced from PubChem (CID 140854012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).