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

C46H34N4O — CID 70829972

IUPAC2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21
InChIInChI=1S/C46H34N4O/c1-45(2)35-13-7-5-11-31(35)33-23-21-29(25-37(33)45)42-48-41(27-17-19-28(20-18-27)44-47-39-15-9-10-16-40(39)51-44)49-43(50-42)30-22-24-34-32-12-6-8-14-36(32)46(3,4)38(34)26-30/h5-26H,1-4H3
InChIKeyBISXITAAPBQUOR-UHFFFAOYSA-N
MW658.81 g/mol
LogP11.29
Rot. Bonds4

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

2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 70829972) has the molecular formula C46H34N4O and a molecular weight of 658.81 g/mol. Its IUPAC name is 2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID70829972
Molecular FormulaC46H34N4O
Molecular Weight658.81 g/mol
Exact Mass658.27
IUPAC Name2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21
InChIInChI=1S/C46H34N4O/c1-45(2)35-13-7-5-11-31(35)33-23-21-29(25-37(33)45)42-48-41(27-17-19-28(20-18-27)44-47-39-15-9-10-16-40(39)51-44)49-43(50-42)30-22-24-34-32-12-6-8-14-36(32)46(3,4)38(34)26-30/h5-26H,1-4H3
InChIKeyBISXITAAPBQUOR-UHFFFAOYSA-N
XLogP11.29
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-1,3-benzoxazole
CID 70830039
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-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142609784
2-[3-(1,3-benzoxazol-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 164803910
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
3-[3,5-bis(1,3-benzoxazol-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)benzene-1,2-dicarbonitrile
CID 164803831
2-[4-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]phenyl]-1,3-benzoxazole
CID 67888489
2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
CID 164803943
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-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 59227970
2-(9,9-dimethylfluoren-2-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58233424

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 70829972) is 2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21.
What is the InChIKey of 2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is BISXITAAPBQUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O/c1-45(2)35-13-7-5-11-31(35)33-23-21-29(25-37(33)45)42-48-41(27-17-19-28(20-18-27)44-47-39-15-9-10-16-40(39)51-44)49-43(50-42)30-22-24-34-32-12-6-8-14-36(32)46(3,4)38(34)26-30/h5-26H,1-4H3.
What are the key properties of 2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 658.81 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70829972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).