4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

C31H21ClN2O — CID 134398969

IUPAC4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4oc5c(Cl)nc(-c6ccccc6)nc5c4c3)cc21
InChIInChI=1S/C31H21ClN2O/c1-31(2)24-11-7-6-10-21(24)22-14-12-20(17-25(22)31)19-13-15-26-23(16-19)27-28(35-26)29(32)34-30(33-27)18-8-4-3-5-9-18/h3-17H,1-2H3
InChIKeyNNPYGJGIXQSNSM-UHFFFAOYSA-N
MW472.98 g/mol
LogP8.67
Rot. Bonds2

About 4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134398969) has the molecular formula C31H21ClN2O and a molecular weight of 472.98 g/mol. Its IUPAC name is 4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID134398969
Molecular FormulaC31H21ClN2O
Molecular Weight472.98 g/mol
Exact Mass472.13
IUPAC Name4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4oc5c(Cl)nc(-c6ccccc6)nc5c4c3)cc21
InChIInChI=1S/C31H21ClN2O/c1-31(2)24-11-7-6-10-21(24)22-14-12-20(17-25(22)31)19-13-15-26-23(16-19)27-28(35-26)29(32)34-30(33-27)18-8-4-3-5-9-18/h3-17H,1-2H3
InChIKeyNNPYGJGIXQSNSM-UHFFFAOYSA-N
XLogP8.67
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134399160
2,4-dichloro-8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 134399157
2-[8-(9,9-dimethylfluoren-2-yl)naphtho[1,2-b][1]benzofuran-5-yl]-4,6-diphenyl-1,3,5-triazine
CID 176818482
8-dibenzofuran-3-yl-4-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 167047627
2,4-diphenyl-8-(9,9'-spirobi[fluorene]-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399102
2-[3-[8-(9,9-dimethylfluoren-2-yl)-2-phenyldibenzofuran-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121244814
2-phenyl-4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 166901522
2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 140907327
2-dibenzofuran-2-yl-4-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 153368936
2-(9,9-dimethylfluoren-2-yl)-4-[8-(9,9-dimethylfluoren-1-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine
CID 146651225
2-dibenzofuran-4-yl-4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 167349260
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584829

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 134398969) is 4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3ccc4oc5c(Cl)nc(-c6ccccc6)nc5c4c3)cc21.
What is the InChIKey of 4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is NNPYGJGIXQSNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN2O/c1-31(2)24-11-7-6-10-21(24)22-14-12-20(17-25(22)31)19-13-15-26-23(16-19)27-28(35-26)29(32)34-30(33-27)18-8-4-3-5-9-18/h3-17H,1-2H3.
What are the key properties of 4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 472.98 g/mol, XLogP of 8.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-(9,9-dimethylfluoren-2-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134398969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).