4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine

C52H34N2O — CID 171603332

IUPAC4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4ccc(-c5cc6ccccc6c6oc7ccccc7c56)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C52H34N2O/c1-52(37-18-6-3-7-19-37)43-24-12-10-21-39(43)48-40(23-14-25-44(48)52)46-32-45(53-51(54-46)35-15-4-2-5-16-35)34-29-27-33(28-30-34)42-31-36-17-8-9-20-38(36)50-49(42)41-22-11-13-26-47(41)55-50/h2-32H,1H3
InChIKeySQLCHHUNHJHUQV-UHFFFAOYSA-N
MW702.86 g/mol
LogP13.53
Rot. Bonds5

About 4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine

4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine (PubChem CID 171603332) has the molecular formula C52H34N2O and a molecular weight of 702.86 g/mol. Its IUPAC name is 4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine
PubChem CID171603332
Molecular FormulaC52H34N2O
Molecular Weight702.86 g/mol
Exact Mass702.27
IUPAC Name4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4ccc(-c5cc6ccccc6c6oc7ccccc7c56)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C52H34N2O/c1-52(37-18-6-3-7-19-37)43-24-12-10-21-39(43)48-40(23-14-25-44(48)52)46-32-45(53-51(54-46)35-15-4-2-5-16-35)34-29-27-33(28-30-34)42-31-36-17-8-9-20-38(36)50-49(42)41-22-11-13-26-47(41)55-50/h2-32H,1H3
InChIKeySQLCHHUNHJHUQV-UHFFFAOYSA-N
XLogP13.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzofuran-1-yl-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171602125
4-[3-dibenzofuran-4-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171584672
4-(2-dibenzofuran-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171602778
4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603660
4-(4-dibenzofuran-1-ylphenyl)-6-[4-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171602265
4-dibenzofuran-3-yl-6-[2-(9-methyl-9-phenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171602621
4-(3-naphtho[1,2-b][1]benzofuran-6-yl-5-phenylphenyl)-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 171585677
4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171601974
4-(9-methyl-9-phenylfluoren-4-yl)-6-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]-2-phenylpyrimidine
CID 171602685
4-[4-(2-dibenzofuran-4-ylphenyl)phenyl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793640
4-(9,9-dimethylfluoren-2-yl)-6-(3-naphtho[1,2-b][1]benzofuran-6-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171585610
4-(4-dibenzofuran-4-ylphenyl)-6-[3-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171601900

Frequently Asked Questions

What is the IUPAC name of 4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine (CID 171603332) is 4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4ccc(-c5cc6ccccc6c6oc7ccccc7c56)cc4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine?
The InChIKey is SQLCHHUNHJHUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2O/c1-52(37-18-6-3-7-19-37)43-24-12-10-21-39(43)48-40(23-14-25-44(48)52)46-32-45(53-51(54-46)35-15-4-2-5-16-35)34-29-27-33(28-30-34)42-31-36-17-8-9-20-38(36)50-49(42)41-22-11-13-26-47(41)55-50/h2-32H,1H3.
What are the key properties of 4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine?
4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine has a molecular weight of 702.86 g/mol, XLogP of 13.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-methyl-9-phenylfluoren-4-yl)-6-(4-naphtho[1,2-b][1]benzofuran-6-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 171603332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).