9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile

C47H32N4 — CID 171421635

IUPAC9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile
SMILESCC1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c1cc(C#N)c1ccccc21
InChIInChI=1S/C47H32N4/c1-47(2)41-25-32(19-20-40(41)45-39-18-10-9-17-38(39)37(28-48)26-42(45)47)34-22-35(33-16-11-21-49-29-33)24-36(23-34)44-27-43(30-12-5-3-6-13-30)50-46(51-44)31-14-7-4-8-15-31/h3-27,29H,1-2H3
InChIKeyKFKWCMPYRFKARH-UHFFFAOYSA-N
MW652.80 g/mol
LogP11.54
Rot. Bonds5

About 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile

9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile (PubChem CID 171421635) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile.

Molecular Properties

Compound Name9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile
PubChem CID171421635
Molecular FormulaC47H32N4
Molecular Weight652.80 g/mol
Exact Mass652.26
IUPAC Name9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile
SMILESCC1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c1cc(C#N)c1ccccc21
InChIInChI=1S/C47H32N4/c1-47(2)41-25-32(19-20-40(41)45-39-18-10-9-17-38(39)37(28-48)26-42(45)47)34-22-35(33-16-11-21-49-29-33)24-36(23-34)44-27-43(30-12-5-3-6-13-30)50-46(51-44)31-14-7-4-8-15-31/h3-27,29H,1-2H3
InChIKeyKFKWCMPYRFKARH-UHFFFAOYSA-N
XLogP11.54
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 122431231
9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
CID 171421414
4-[4-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632085
7-[3-(2,6-dipyridin-3-yl-4-pyridinyl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421530
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-3-carbonitrile
CID 171421637
11,11-dimethyl-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[b]fluorene-8-carbonitrile
CID 171421992
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632435
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632850
9,9-dimethyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421672
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632843
11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile
CID 171421970
7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421600

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile?
The IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile (CID 171421635) is 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile.
What is the SMILES notation for 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile?
The canonical SMILES for 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile is CC1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c1cc(C#N)c1ccccc21.
What is the InChIKey of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile?
The InChIKey is KFKWCMPYRFKARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4/c1-47(2)41-25-32(19-20-40(41)45-39-18-10-9-17-38(39)37(28-48)26-42(45)47)34-22-35(33-16-11-21-49-29-33)24-36(23-34)44-27-43(30-12-5-3-6-13-30)50-46(51-44)31-14-7-4-8-15-31/h3-27,29H,1-2H3.
What are the key properties of 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile?
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile has a molecular weight of 652.80 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile is sourced from PubChem (CID 171421635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).