2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol

C48H40N2O2S — CID 164772037

IUPAC2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc5c4oc4c6ccccc6ccc54)cccc3s2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C48H40N2O2S/c1-47(2,3)32-26-38(43(51)39(27-32)48(4,5)6)46-50-42-34(17-12-18-41(42)53-46)36-23-31(40-25-30(21-22-49-40)28-13-8-7-9-14-28)24-37-35-20-19-29-15-10-11-16-33(29)44(35)52-45(36)37/h7-27,51H,1-6H3
InChIKeyOZMJDKCFHQZRLR-UHFFFAOYSA-N
MW708.93 g/mol
LogP13.71
Rot. Bonds4

About 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 164772037) has the molecular formula C48H40N2O2S and a molecular weight of 708.93 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol
PubChem CID164772037
Molecular FormulaC48H40N2O2S
Molecular Weight708.93 g/mol
Exact Mass708.28
IUPAC Name2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc5c4oc4c6ccccc6ccc54)cccc3s2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C48H40N2O2S/c1-47(2,3)32-26-38(43(51)39(27-32)48(4,5)6)46-50-42-34(17-12-18-41(42)53-46)36-23-31(40-25-30(21-22-49-40)28-13-8-7-9-14-28)24-37-35-20-19-29-15-10-11-16-33(29)44(35)52-45(36)37/h7-27,51H,1-6H3
InChIKeyOZMJDKCFHQZRLR-UHFFFAOYSA-N
XLogP13.71
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.93
LogP ≤ 513.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol with MolForge

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Related Compounds

2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl]-1,3-benzothiazol-2-yl]phenol
CID 164772060
2-[4-[3-benzyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4,6-ditert-butylphenol;platinum
CID 164743352
4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 164742974
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[10-(4-phenyl-2-pyridinyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-8-yl]benzimidazol-2-yl]phenol;platinum
CID 164772033
2,4-ditert-butyl-6-[4-[1-[3-(N-phenylanilino)phenyl]isoquinolin-3-yl]-1,3-benzothiazol-2-yl]phenol
CID 140906034
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[2-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 162783141
2,4-ditert-butyl-6-[1-methyl-4-[2-[4-(2-methylpropyl)-2-pyridinyl]dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 140832052
2,4-ditert-butyl-6-[4-tert-butyl-6-(2-pyridin-2-yldibenzothiophen-4-yl)-2-pyridinyl]phenol
CID 176796259
2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]-4-(1-phenylethyl)phenol;platinum
CID 164742075
2-[6-(4-tert-butylphenyl)dibenzofuran-4-yl]-4-phenylpyridine
CID 166574499
2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-c]pyridin-2-yl]phenol
CID 140864887
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
CID 140833244

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol (CID 164772037) is 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol is CC(C)(C)c1cc(-c2nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc5c4oc4c6ccccc6ccc54)cccc3s2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is OZMJDKCFHQZRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2O2S/c1-47(2,3)32-26-38(43(51)39(27-32)48(4,5)6)46-50-42-34(17-12-18-41(42)53-46)36-23-31(40-25-30(21-22-49-40)28-13-8-7-9-14-28)24-37-35-20-19-29-15-10-11-16-33(29)44(35)52-45(36)37/h7-27,51H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 708.93 g/mol, XLogP of 13.71, 4 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-[4-[8-(4-phenyl-2-pyridinyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 164772037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).