2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol

C50H45N3O — CID 136600920

IUPAC2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccn4)c4c5ccccc5cc5ccccc45)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C50H45N3O/c1-49(2,3)38-27-36(28-39(32-38)50(4,5)6)37-30-44(52-45(31-37)43-22-11-12-23-46(43)54)35-18-15-19-40(29-35)53(47-24-13-14-25-51-47)48-41-20-9-7-16-33(41)26-34-17-8-10-21-42(34)48/h7-32,54H,1-6H3
InChIKeySVJOEDHHHCSHFT-UHFFFAOYSA-N
MW703.93 g/mol
LogP13.55
Rot. Bonds6

About 2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol

2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol (PubChem CID 136600920) has the molecular formula C50H45N3O and a molecular weight of 703.93 g/mol. Its IUPAC name is 2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
PubChem CID136600920
Molecular FormulaC50H45N3O
Molecular Weight703.93 g/mol
Exact Mass703.36
IUPAC Name2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccn4)c4c5ccccc5cc5ccccc45)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C50H45N3O/c1-49(2,3)38-27-36(28-39(32-38)50(4,5)6)37-30-44(52-45(31-37)43-22-11-12-23-46(43)54)35-18-15-19-40(29-35)53(47-24-13-14-25-51-47)48-41-20-9-7-16-33(41)26-34-17-8-10-21-42(34)48/h7-32,54H,1-6H3
InChIKeySVJOEDHHHCSHFT-UHFFFAOYSA-N
XLogP13.55
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.93
LogP ≤ 513.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[3-(2,6-dimethyl-N-pyridin-2-ylanilino)phenyl]-4-phenyl-2-pyridinyl]phenol
CID 153304154
N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine
CID 140854118
2-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol
CID 136600908
2-[4-(3,5-ditert-butylphenyl)-6-[3-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum
CID 159418074
2-[4-(N-phenylanilino)-6-[3-(3-phenyl-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 155627571
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-[3-(2-phenyl-N-pyridin-2-ylanilino)phenyl]-4-(2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)anilino)-2-pyridinyl]phenol
CID 155627594
2-[4-(3,5-ditert-butylphenyl)-6-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridinyl]phenol
CID 167332357
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
2-[4-(3,5-ditert-butylphenyl)-6-[3-(2-phenyl-N-pyridin-2-ylanilino)benzene-2-id-1-yl]-2-pyridinyl]phenol;methane;platinum
CID 159267999
2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 153304018
2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol
CID 164742880

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?
The IUPAC name of 2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol (CID 136600920) is 2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol.
What is the SMILES notation for 2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?
The canonical SMILES for 2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol is CC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccn4)c4c5ccccc5cc5ccccc45)c3)nc(-c3ccccc3O)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?
The InChIKey is SVJOEDHHHCSHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N3O/c1-49(2,3)38-27-36(28-39(32-38)50(4,5)6)37-30-44(52-45(31-37)43-22-11-12-23-46(43)54)35-18-15-19-40(29-35)53(47-24-13-14-25-51-47)48-41-20-9-7-16-33(41)26-34-17-8-10-21-42(34)48/h7-32,54H,1-6H3.
What are the key properties of 2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?
2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol has a molecular weight of 703.93 g/mol, XLogP of 13.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol is sourced from PubChem (CID 136600920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).