2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol

C40H37N3O — CID 140805963

IUPAC2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol
SMILESCC(C)(C)c1cc(-c2cccc(N(c3cc4c(cn3)CCCC4)c3cccc4ccccc34)n2)cc(-c2ccccc2O)c1
InChIInChI=1S/C40H37N3O/c1-40(2,3)32-23-30(34-17-8-9-20-37(34)44)22-31(24-32)35-18-11-21-38(42-35)43(36-19-10-15-27-12-6-7-16-33(27)36)39-25-28-13-4-5-14-29(28)26-41-39/h6-12,15-26,44H,4-5,13-14H2,1-3H3
InChIKeyMJDYSWWEWIPBFN-UHFFFAOYSA-N
MW575.76 g/mol
LogP10.32
Rot. Bonds5

About 2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol

2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol (PubChem CID 140805963) has the molecular formula C40H37N3O and a molecular weight of 575.76 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol
PubChem CID140805963
Molecular FormulaC40H37N3O
Molecular Weight575.76 g/mol
Exact Mass575.29
IUPAC Name2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol
SMILESCC(C)(C)c1cc(-c2cccc(N(c3cc4c(cn3)CCCC4)c3cccc4ccccc34)n2)cc(-c2ccccc2O)c1
InChIInChI=1S/C40H37N3O/c1-40(2,3)32-23-30(34-17-8-9-20-37(34)44)22-31(24-32)35-18-11-21-38(42-35)43(36-19-10-15-27-12-6-7-16-33(27)36)39-25-28-13-4-5-14-29(28)26-41-39/h6-12,15-26,44H,4-5,13-14H2,1-3H3
InChIKeyMJDYSWWEWIPBFN-UHFFFAOYSA-N
XLogP10.32
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol with MolForge

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Related Compounds

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
4-tert-butyl-2-[3-tert-butyl-5-[6-[naphthalen-1-yl(pyridin-2-yl)amino]-2-pyridinyl]benzene-6-id-1-yl]phenol;2-[3-tert-butyl-5-[4-(2-methylpropyl)-6-[naphthalen-1-yl(pyridin-2-yl)amino]-2-pyridinyl]benzene-6-id-1-yl]phenol;2-[3-(3,5-ditert-butylphenyl)-5-[6-[naphthalen-1-yl(pyridin-2-yl)amino]-2-pyridinyl]benzene-6-id-1-yl]phenol;2-[3-(3,5-ditert-butylphenyl)-5-[6-(2-phenyl-N-pyridin-2-ylanilino)-2-pyridinyl]benzene-6-id-1-yl]phenol;platinum
CID 162237262
2-[6-[3-[anthracen-9-yl(pyridin-2-yl)amino]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 136600920
3-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-tert-butyl-5-pyridin-2-ylphenyl)benzimidazol-2-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 162783714
2,4-ditert-butyl-6-[2-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenylpyrimidin-4-yl]phenol
CID 153280498
2-[4-(3,5-ditert-butylphenyl)-6-(3-naphthalen-1-yl-5-pyridin-2-yloxyphenyl)pyrimidin-2-yl]phenol
CID 153280266
2-[4-[3-[naphthalen-1-yl(pyridin-2-yl)amino]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenol
CID 153280278
4-tert-butyl-2-[3-(3,5-ditert-butyl-N-[6-(4-tert-butyl-2-pyridinyl)-2-pyridinyl]anilino)phenyl]phenol
CID 164731369
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-[3-tert-butyl-5-[6-(9-pyridin-2-yl-3,4-dihydrofluoren-9-yl)-2-pyridinyl]phenyl]phenol
CID 130320577
2,6-bis(3,5-ditert-butylphenyl)pyridine
CID 102450802

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol?
The IUPAC name of 2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol (CID 140805963) is 2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol.
What is the SMILES notation for 2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol?
The canonical SMILES for 2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol is CC(C)(C)c1cc(-c2cccc(N(c3cc4c(cn3)CCCC4)c3cccc4ccccc34)n2)cc(-c2ccccc2O)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol?
The InChIKey is MJDYSWWEWIPBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O/c1-40(2,3)32-23-30(34-17-8-9-20-37(34)44)22-31(24-32)35-18-11-21-38(42-35)43(36-19-10-15-27-12-6-7-16-33(27)36)39-25-28-13-4-5-14-29(28)26-41-39/h6-12,15-26,44H,4-5,13-14H2,1-3H3.
What are the key properties of 2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol?
2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol has a molecular weight of 575.76 g/mol, XLogP of 10.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[6-[naphthalen-1-yl(5,6,7,8-tetrahydroisoquinolin-3-yl)amino]-2-pyridinyl]phenyl]phenol is sourced from PubChem (CID 140805963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).