5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole

C38H38N2O2 — CID 59297272

IUPAC5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole
SMILESCCCC1(CCC)c2cc(-c3nc4cc(CC)ccc4o3)ccc2-c2cc(C)c(-c3nc4cc(CC)ccc4o3)cc21
InChIInChI=1S/C38H38N2O2/c1-6-16-38(17-7-2)30-21-26(36-39-32-19-24(8-3)10-14-34(32)41-36)12-13-27(30)29-18-23(5)28(22-31(29)38)37-40-33-20-25(9-4)11-15-35(33)42-37/h10-15,18-22H,6-9,16-17H2,1-5H3
InChIKeyHEKRHXFHBRCEHO-UHFFFAOYSA-N
MW554.73 g/mol
LogP10.60
Rot. Bonds8

About 5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole

5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole (PubChem CID 59297272) has the molecular formula C38H38N2O2 and a molecular weight of 554.73 g/mol. Its IUPAC name is 5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole
PubChem CID59297272
Molecular FormulaC38H38N2O2
Molecular Weight554.73 g/mol
Exact Mass554.29
IUPAC Name5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole
SMILESCCCC1(CCC)c2cc(-c3nc4cc(CC)ccc4o3)ccc2-c2cc(C)c(-c3nc4cc(CC)ccc4o3)cc21
InChIInChI=1S/C38H38N2O2/c1-6-16-38(17-7-2)30-21-26(36-39-32-19-24(8-3)10-14-34(32)41-36)12-13-27(30)29-18-23(5)28(22-31(29)38)37-40-33-20-25(9-4)11-15-35(33)42-37/h10-15,18-22H,6-9,16-17H2,1-5H3
InChIKeyHEKRHXFHBRCEHO-UHFFFAOYSA-N
XLogP10.60
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole?
The IUPAC name of 5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole (CID 59297272) is 5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole?
The canonical SMILES for 5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole is CCCC1(CCC)c2cc(-c3nc4cc(CC)ccc4o3)ccc2-c2cc(C)c(-c3nc4cc(CC)ccc4o3)cc21.
What is the InChIKey of 5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole?
The InChIKey is HEKRHXFHBRCEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O2/c1-6-16-38(17-7-2)30-21-26(36-39-32-19-24(8-3)10-14-34(32)41-36)12-13-27(30)29-18-23(5)28(22-31(29)38)37-40-33-20-25(9-4)11-15-35(33)42-37/h10-15,18-22H,6-9,16-17H2,1-5H3.
What are the key properties of 5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole?
5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole has a molecular weight of 554.73 g/mol, XLogP of 10.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 59297272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).