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

C40H27N5O — CID 118245556

IUPAC4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3ncnc4c3oc3ccccc34)cc21
InChIInChI=1S/C40H27N5O/c1-40(2)31-21-26(34-36-35(42-23-41-34)30-15-9-10-16-33(30)46-36)17-19-28(31)29-20-18-27(22-32(29)40)39-44-37(24-11-5-3-6-12-24)43-38(45-39)25-13-7-4-8-14-25/h3-23H,1-2H3
InChIKeyTVUNQMHDJMBTBY-UHFFFAOYSA-N
MW593.69 g/mol
LogP9.54
Rot. Bonds4

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

4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118245556) has the molecular formula C40H27N5O and a molecular weight of 593.69 g/mol. Its IUPAC name is 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118245556
Molecular FormulaC40H27N5O
Molecular Weight593.69 g/mol
Exact Mass593.22
IUPAC Name4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3ncnc4c3oc3ccccc34)cc21
InChIInChI=1S/C40H27N5O/c1-40(2)31-21-26(34-36-35(42-23-41-34)30-15-9-10-16-33(30)46-36)17-19-28(31)29-20-18-27(22-32(29)40)39-44-37(24-11-5-3-6-12-24)43-38(45-39)25-13-7-4-8-14-25/h3-23H,1-2H3
InChIKeyTVUNQMHDJMBTBY-UHFFFAOYSA-N
XLogP9.54
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 118245310
2-dibenzofuran-4-yl-4-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166025643
2-dibenzofuran-4-yl-4-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 139303929
2-dibenzofuran-2-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602383
8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134399160
2-[4-[1-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491033
2-[3-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154602744
2-(9,9-dimethylfluoren-2-yl)-4-[8-(9,9-dimethylfluoren-1-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 146651225
4-[3-[3-[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-[3-[3-[2,8-bis(3-phenylphenyl)dibenzofuran-4-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-[3-[3-[2,8-bis(4-phenylphenyl)dibenzofuran-4-yl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;4-[3-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 160719234
2-dibenzofuran-4-yl-4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 167349260
2-[6-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166953318
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-1,3,5-triazine
CID 118245468

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 118245556) is 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3ncnc4c3oc3ccccc34)cc21.
What is the InChIKey of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is TVUNQMHDJMBTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N5O/c1-40(2)31-21-26(34-36-35(42-23-41-34)30-15-9-10-16-33(30)46-36)17-19-28(31)29-20-18-27(22-32(29)40)39-44-37(24-11-5-3-6-12-24)43-38(45-39)25-13-7-4-8-14-25/h3-23H,1-2H3.
What are the key properties of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 593.69 g/mol, XLogP of 9.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118245556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).