9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile

C44H31N3 — CID 166796610

IUPAC9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile
SMILESCC1(C)c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)ccc2-c2c(C#N)cccc21
InChIInChI=1S/C44H31N3/c1-44(2)38-21-11-20-36(28-45)42(38)37-23-22-33(26-39(37)44)32-17-9-18-34(24-32)41-27-40(30-14-7-4-8-15-30)46-43(47-41)35-19-10-16-31(25-35)29-12-5-3-6-13-29/h3-27H,1-2H3
InChIKeyXDBWAOCREKBVBN-UHFFFAOYSA-N
MW601.75 g/mol
LogP10.99
Rot. Bonds5

About 9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile

9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile (PubChem CID 166796610) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile
PubChem CID166796610
Molecular FormulaC44H31N3
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile
SMILESCC1(C)c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)ccc2-c2c(C#N)cccc21
InChIInChI=1S/C44H31N3/c1-44(2)38-21-11-20-36(28-45)42(38)37-23-22-33(26-39(37)44)32-17-9-18-34(24-32)41-27-40(30-14-7-4-8-15-30)46-43(47-41)35-19-10-16-31(25-35)29-12-5-3-6-13-29/h3-27H,1-2H3
InChIKeyXDBWAOCREKBVBN-UHFFFAOYSA-N
XLogP10.99
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9,9-dimethyl-7-[4-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]fluorene-4-carbonitrile
CID 162775710
7-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 138750088
7-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 138749717
9,9-dimethyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-4-carbonitrile
CID 166796594
9,9-dimethyl-6-[4-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-4-carbonitrile
CID 159895253
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450777
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-4-carbonitrile
CID 166796495
2-[2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 168836979
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
4-[4-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 121450715
9,9-dimethyl-5-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-4-carbonitrile;9,9-dimethyl-7-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile;7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 163578084
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyridine;4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,6-diphenylpyridine;2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 158944197

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile?
The IUPAC name of 9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile (CID 166796610) is 9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile?
The canonical SMILES for 9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile is CC1(C)c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)ccc2-c2c(C#N)cccc21.
What is the InChIKey of 9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile?
The InChIKey is XDBWAOCREKBVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)38-21-11-20-36(28-45)42(38)37-23-22-33(26-39(37)44)32-17-9-18-34(24-32)41-27-40(30-14-7-4-8-15-30)46-43(47-41)35-19-10-16-31(25-35)29-12-5-3-6-13-29/h3-27H,1-2H3.
What are the key properties of 9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile?
9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile has a molecular weight of 601.75 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile is sourced from PubChem (CID 166796610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).