N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine

C49H45N5 — CID 140854118

IUPACN-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccc4)c4ccccn4)c3)nc(-c3cccc4c(-c5ccccc5)n[nH]c34)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C49H45N5/c1-48(2,3)37-27-35(28-38(32-37)49(4,5)6)36-30-43(34-19-15-22-40(29-34)54(39-20-11-8-12-21-39)45-25-13-14-26-50-45)51-44(31-36)41-23-16-24-42-46(52-53-47(41)42)33-17-9-7-10-18-33/h7-32H,1-6H3,(H,52,53)
InChIKeyHWIBHEVYQSSXQC-UHFFFAOYSA-N
MW703.93 g/mol
LogP13.09
Rot. Bonds7

About N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine

N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine (PubChem CID 140854118) has the molecular formula C49H45N5 and a molecular weight of 703.93 g/mol. Its IUPAC name is N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine.

Molecular Properties

Compound NameN-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine
PubChem CID140854118
Molecular FormulaC49H45N5
Molecular Weight703.93 g/mol
Exact Mass703.37
IUPAC NameN-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccc4)c4ccccn4)c3)nc(-c3cccc4c(-c5ccccc5)n[nH]c34)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C49H45N5/c1-48(2,3)37-27-35(28-38(32-37)49(4,5)6)36-30-43(34-19-15-22-40(29-34)54(39-20-11-8-12-21-39)45-25-13-14-26-50-45)51-44(31-36)41-23-16-24-42-46(52-53-47(41)42)33-17-9-7-10-18-33/h7-32H,1-6H3,(H,52,53)
InChIKeyHWIBHEVYQSSXQC-UHFFFAOYSA-N
XLogP13.09
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.93
LogP ≤ 513.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 136600920
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-[4-(3,5-ditert-butylphenyl)-6-[3-(N-[4-(dimethylamino)-2-pyridinyl]anilino)phenyl]-2-pyridinyl]phenol
CID 136600908
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-ditert-butyl-6-[4-(2-phenylpropan-2-yl)-6-[3-phenyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 164742018
2-[4-(N-phenylanilino)-6-[3-(3-phenyl-N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]phenol
CID 155627571
2-[6-[3-(2,6-dimethyl-N-pyridin-2-ylanilino)phenyl]-4-phenyl-2-pyridinyl]phenol
CID 153304154
2-[4-tert-butyl-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4-(2-phenylpropan-2-yl)phenol
CID 164742517
N,N-diphenyl-6-[3-(N-pyridin-2-ylanilino)phenyl]pyridin-2-amine
CID 23135801
2-[4-(4-benzylphenyl)-6-[3-tert-butyl-5-(N-pyridin-2-ylanilino)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol
CID 164742330
2-[6-[3-tert-butyl-5-(N-[4-(2-phenylpropan-2-yl)-2-pyridinyl]anilino)phenyl]-4-(4-phenylphenyl)-2-pyridinyl]phenol
CID 164742880
N-[4-[6-(9H-carbazol-1-yl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]dibenzofuran-2-yl]-N-naphthalen-1-ylpyridin-2-amine
CID 140854006

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine?
The IUPAC name of N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine (CID 140854118) is N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine.
What is the SMILES notation for N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine?
The canonical SMILES for N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine is CC(C)(C)c1cc(-c2cc(-c3cccc(N(c4ccccc4)c4ccccn4)c3)nc(-c3cccc4c(-c5ccccc5)n[nH]c34)c2)cc(C(C)(C)C)c1.
What is the InChIKey of N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine?
The InChIKey is HWIBHEVYQSSXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N5/c1-48(2,3)37-27-35(28-38(32-37)49(4,5)6)36-30-43(34-19-15-22-40(29-34)54(39-20-11-8-12-21-39)45-25-13-14-26-50-45)51-44(31-36)41-23-16-24-42-46(52-53-47(41)42)33-17-9-7-10-18-33/h7-32H,1-6H3,(H,52,53).
What are the key properties of N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine?
N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine has a molecular weight of 703.93 g/mol, XLogP of 13.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,5-ditert-butylphenyl)-6-(3-phenyl-1H-indazol-7-yl)-2-pyridinyl]phenyl]-N-phenylpyridin-2-amine is sourced from PubChem (CID 140854118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).