2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

C49H32N2O2 — CID 146648509

IUPAC2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1cccc(-c2cccc(-c4cccc(-c5nc(-c6ccccc6)c6c(n5)oc5ccccc56)c4)c2)c13
InChIInChI=1S/C49H32N2O2/c1-49(2)39-22-8-6-19-35(39)37-27-38-43(28-40(37)49)52-42-24-12-21-34(44(38)42)32-17-10-15-30(25-32)31-16-11-18-33(26-31)47-50-46(29-13-4-3-5-14-29)45-36-20-7-9-23-41(36)53-48(45)51-47/h3-28H,1-2H3
InChIKeyRHDGHFCEIWRQIF-UHFFFAOYSA-N
MW680.81 g/mol
LogP13.25
Rot. Bonds4

About 2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 146648509) has the molecular formula C49H32N2O2 and a molecular weight of 680.81 g/mol. Its IUPAC name is 2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID146648509
Molecular FormulaC49H32N2O2
Molecular Weight680.81 g/mol
Exact Mass680.25
IUPAC Name2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1cccc(-c2cccc(-c4cccc(-c5nc(-c6ccccc6)c6c(n5)oc5ccccc56)c4)c2)c13
InChIInChI=1S/C49H32N2O2/c1-49(2)39-22-8-6-19-35(39)37-27-38-43(28-40(37)49)52-42-24-12-21-34(44(38)42)32-17-10-15-30(25-32)31-16-11-18-33(26-31)47-50-46(29-13-4-3-5-14-29)45-36-20-7-9-23-41(36)53-48(45)51-47/h3-28H,1-2H3
InChIKeyRHDGHFCEIWRQIF-UHFFFAOYSA-N
XLogP13.25
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 166902107
2-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134217925
2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140907356
2-dibenzofuran-3-yl-4-[3-(9,9-dimethylfluoren-3-yl)phenyl]-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170681220
2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 166902124
2-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134217923
1-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907201
2-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenyl-6-[3-[8-(4-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 134198600
2-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628772
4-(4-phenylphenyl)-2-[3-[3-[4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489754
2-(4-dibenzofuran-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146649093
2-dibenzofuran-1-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134218099

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 146648509) is 2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2cc3c(cc21)oc1cccc(-c2cccc(-c4cccc(-c5nc(-c6ccccc6)c6c(n5)oc5ccccc56)c4)c2)c13.
What is the InChIKey of 2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is RHDGHFCEIWRQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O2/c1-49(2)39-22-8-6-19-35(39)37-27-38-43(28-40(37)49)52-42-24-12-21-34(44(38)42)32-17-10-15-30(25-32)31-16-11-18-33(26-31)47-50-46(29-13-4-3-5-14-29)45-36-20-7-9-23-41(36)53-48(45)51-47/h3-28H,1-2H3.
What are the key properties of 2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 680.81 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 146648509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).