2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole

C37H26N4O — CID 70830039

IUPAC2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3nc4ccccc4o3)cc21
InChIInChI=1S/C37H26N4O/c1-37(2)29-21-25(35-40-33(23-11-5-3-6-12-23)39-34(41-35)24-13-7-4-8-14-24)17-19-27(29)28-20-18-26(22-30(28)37)36-38-31-15-9-10-16-32(31)42-36/h3-22H,1-2H3
InChIKeyDHHWAURGGJDMMW-UHFFFAOYSA-N
MW542.64 g/mol
LogP8.99
Rot. Bonds4

About 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole (PubChem CID 70830039) has the molecular formula C37H26N4O and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole
PubChem CID70830039
Molecular FormulaC37H26N4O
Molecular Weight542.64 g/mol
Exact Mass542.21
IUPAC Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3nc4ccccc4o3)cc21
InChIInChI=1S/C37H26N4O/c1-37(2)29-21-25(35-40-33(23-11-5-3-6-12-23)39-34(41-35)24-13-7-4-8-14-24)17-19-27(29)28-20-18-26(22-30(28)37)36-38-31-15-9-10-16-32(31)42-36/h3-22H,1-2H3
InChIKeyDHHWAURGGJDMMW-UHFFFAOYSA-N
XLogP8.99
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 70829972
2-(5,5,15,15,25,25-hexamethyl-22-phenyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)-1,3-benzoxazole
CID 59413426
2-[3-[3-[3-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803850
2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 70830032
2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998
2-N,7-N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 155473406
2-N,7-N-bis[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-phenylphenyl)fluorene-2,7-diamine
CID 155473375
2-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681660
N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[4-[4-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473483
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803936
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142609784

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole (CID 70830039) is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3nc4ccccc4o3)cc21.
What is the InChIKey of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole?
The InChIKey is DHHWAURGGJDMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4O/c1-37(2)29-21-25(35-40-33(23-11-5-3-6-12-23)39-34(41-35)24-13-7-4-8-14-24)17-19-27(29)28-20-18-26(22-30(28)37)36-38-31-15-9-10-16-32(31)42-36/h3-22H,1-2H3.
What are the key properties of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole?
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole has a molecular weight of 542.64 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 70830039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).