2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine

C44H31NO — CID 154602531

IUPAC2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine
SMILESCC1(C)c2ccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc2-c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C44H31NO/c1-44(2)37-22-20-31(25-36(37)34-21-23-41-42(43(34)44)35-18-9-10-19-40(35)46-41)30-16-11-17-32(24-30)39-27-33(28-12-5-3-6-13-28)26-38(45-39)29-14-7-4-8-15-29/h3-27H,1-2H3
InChIKeyCATLWZWNIUNHMQ-UHFFFAOYSA-N
MW589.74 g/mol
LogP11.96
Rot. Bonds4

About 2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine

2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine (PubChem CID 154602531) has the molecular formula C44H31NO and a molecular weight of 589.74 g/mol. Its IUPAC name is 2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine.

Molecular Properties

Compound Name2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine
PubChem CID154602531
Molecular FormulaC44H31NO
Molecular Weight589.74 g/mol
Exact Mass589.24
IUPAC Name2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine
SMILESCC1(C)c2ccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc2-c2ccc3oc4ccccc4c3c21
InChIInChI=1S/C44H31NO/c1-44(2)37-22-20-31(25-36(37)34-21-23-41-42(43(34)44)35-18-9-10-19-40(35)46-41)30-16-11-17-32(24-30)39-27-33(28-12-5-3-6-13-28)26-38(45-39)29-14-7-4-8-15-29/h3-27H,1-2H3
InChIKeyCATLWZWNIUNHMQ-UHFFFAOYSA-N
XLogP11.96
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenylpyridine;4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-2,6-diphenylpyridine;2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenylpyrimidine;4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-2,6-diphenylpyrimidine;2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenyl-1,3,5-triazine;2-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)phenyl]-4,6-diphenylpyridine;4-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyridine;4-[4-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 158960456
2-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenylpyridine;4-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyridine;2-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenylpyrimidine;4-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine;4-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine;2-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 160819409
2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-4,6-diphenylpyrimidine
CID 154602693
2-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]-4,6-diphenylpyridine
CID 154602507
4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602683
2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)-N-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-methylaniline
CID 145018245
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171583701
2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine
CID 161235712
4-[3-dibenzofuran-2-yl-5-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171582716
4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602384
4-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyridine
CID 121450695
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenylpyrimidine
CID 171584543

Frequently Asked Questions

What is the IUPAC name of 2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine?
The IUPAC name of 2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine (CID 154602531) is 2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine.
What is the SMILES notation for 2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine?
The canonical SMILES for 2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine is CC1(C)c2ccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc2-c2ccc3oc4ccccc4c3c21.
What is the InChIKey of 2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine?
The InChIKey is CATLWZWNIUNHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31NO/c1-44(2)37-22-20-31(25-36(37)34-21-23-41-42(43(34)44)35-18-9-10-19-40(35)46-41)30-16-11-17-32(24-30)39-27-33(28-12-5-3-6-13-28)26-38(45-39)29-14-7-4-8-15-29/h3-27H,1-2H3.
What are the key properties of 2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine?
2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine has a molecular weight of 589.74 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine is sourced from PubChem (CID 154602531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).