2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

C49H40N4O2 — CID 135250425

IUPAC2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4ccc4cc(-c5ccc(C6=NC(C)(C)CO6)nc5)ccc34)cn2)=N1
InChIInChI=1S/C49H40N4O2/c1-47(2)29-54-45(52-47)42-23-18-34(27-50-42)31-15-20-38-33(25-31)17-22-40-39-21-16-32(35-19-24-43(51-28-35)46-53-48(3,4)30-55-46)26-41(39)49(44(38)40,36-11-7-5-8-12-36)37-13-9-6-10-14-37/h5-28H,29-30H2,1-4H3
InChIKeyICALAUMLYYFVDC-UHFFFAOYSA-N
MW716.88 g/mol
LogP10.44
Rot. Bonds6

About 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135250425) has the molecular formula C49H40N4O2 and a molecular weight of 716.88 g/mol. Its IUPAC name is 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID135250425
Molecular FormulaC49H40N4O2
Molecular Weight716.88 g/mol
Exact Mass716.32
IUPAC Name2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4ccc4cc(-c5ccc(C6=NC(C)(C)CO6)nc5)ccc34)cn2)=N1
InChIInChI=1S/C49H40N4O2/c1-47(2)29-54-45(52-47)42-23-18-34(27-50-42)31-15-20-38-33(25-31)17-22-40-39-21-16-32(35-19-24-43(51-28-35)46-53-48(3,4)30-55-46)26-41(39)49(44(38)40,36-11-7-5-8-12-36)37-13-9-6-10-14-37/h5-28H,29-30H2,1-4H3
InChIKeyICALAUMLYYFVDC-UHFFFAOYSA-N
XLogP10.44
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135250425) is 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3c-4ccc4cc(-c5ccc(C6=NC(C)(C)CO6)nc5)ccc34)cn2)=N1.
What is the InChIKey of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is ICALAUMLYYFVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N4O2/c1-47(2)29-54-45(52-47)42-23-18-34(27-50-42)31-15-20-38-33(25-31)17-22-40-39-21-16-32(35-19-24-43(51-28-35)46-53-48(3,4)30-55-46)26-41(39)49(44(38)40,36-11-7-5-8-12-36)37-13-9-6-10-14-37/h5-28H,29-30H2,1-4H3.
What are the key properties of 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 716.88 g/mol, XLogP of 10.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]-11,11-diphenylbenzo[a]fluoren-9-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135250425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).