2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol

C45H42N4O — CID 153280498

IUPAC2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3cccc(N(c4ccccn4)c4cccc5ccccc45)c3)n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C45H42N4O/c1-44(2,3)33-27-36(42(50)37(28-33)45(4,5)6)39-29-38(31-17-8-7-9-18-31)47-43(48-39)32-20-14-21-34(26-32)49(41-24-12-13-25-46-41)40-23-15-19-30-16-10-11-22-35(30)40/h7-29,50H,1-6H3
InChIKeyVBOJHTFZLYHGDM-UHFFFAOYSA-N
MW654.86 g/mol
LogP11.80
Rot. Bonds6

About 2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol

2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol (PubChem CID 153280498) has the molecular formula C45H42N4O and a molecular weight of 654.86 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol
PubChem CID153280498
Molecular FormulaC45H42N4O
Molecular Weight654.86 g/mol
Exact Mass654.34
IUPAC Name2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3cccc(N(c4ccccn4)c4cccc5ccccc45)c3)n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C45H42N4O/c1-44(2,3)33-27-36(42(50)37(28-33)45(4,5)6)39-29-38(31-17-8-7-9-18-31)47-43(48-39)32-20-14-21-34(26-32)49(41-24-12-13-25-46-41)40-23-15-19-30-16-10-11-22-35(30)40/h7-29,50H,1-6H3
InChIKeyVBOJHTFZLYHGDM-UHFFFAOYSA-N
XLogP11.80
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-ditert-butyl-6-[4-[3-[naphthalen-1-yl-(4-pyridin-4-yl-2-pyridinyl)amino]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenol
CID 153280578
2,4-ditert-butyl-6-[5-phenyl-6-[3-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 153304170
2-[4-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenol
CID 153280278
2,4-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 164742018
2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol
CID 164742330
2,4-ditert-butyl-6-[6-[3-tert-butyl-5-(N-[4-(2-naphthalen-1-ylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-phenyl-2-pyridinyl]phenol
CID 164742595
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
2-[6-(2,6-dimethylphenyl)-2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenol
CID 153280522
2,4-ditert-butyl-6-[4-[6-[naphthalen-1-yl(pyridin-2-yl)amino]pyrazin-2-yl]-2-phenyl-5H-1,3-benzothiazol-5-id-6-yl]phenol;platinum
CID 162465901
2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 136600920
2,4-ditert-butyl-6-[4-[3-(2,4,6-trimethyl-N-pyridin-2-ylanilino)phenyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenol
CID 140874072
N-[3-[(Z)-1-(methylamino)prop-1-enyl]phenyl]-N-naphthalen-1-ylpyridin-2-amine
CID 134379078

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol (CID 153280498) is 2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3cccc(N(c4ccccn4)c4cccc5ccccc45)c3)n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol?
The InChIKey is VBOJHTFZLYHGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N4O/c1-44(2,3)33-27-36(42(50)37(28-33)45(4,5)6)39-29-38(31-17-8-7-9-18-31)47-43(48-39)32-20-14-21-34(26-32)49(41-24-12-13-25-46-41)40-23-15-19-30-16-10-11-22-35(30)40/h7-29,50H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol?
2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol has a molecular weight of 654.86 g/mol, XLogP of 11.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol is sourced from PubChem (CID 153280498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).