7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile

C44H33N5 — CID 171421680

IUPAC7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)C(C)(C)c3ccc(C#N)cc3-4)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1
InChIInChI=1S/C44H33N5/c1-27-15-18-36(28(2)46-27)34-22-33(32-17-19-37-38-21-29(26-45)16-20-39(38)44(3,4)40(37)25-32)23-35(24-34)43-48-41(30-11-7-5-8-12-30)47-42(49-43)31-13-9-6-10-14-31/h5-25H,1-4H3
InChIKeyGXLLQXZAEFEKHI-UHFFFAOYSA-N
MW631.78 g/mol
LogP10.40
Rot. Bonds5

About 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile

7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile (PubChem CID 171421680) has the molecular formula C44H33N5 and a molecular weight of 631.78 g/mol. Its IUPAC name is 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile.

Molecular Properties

Compound Name7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile
PubChem CID171421680
Molecular FormulaC44H33N5
Molecular Weight631.78 g/mol
Exact Mass631.27
IUPAC Name7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)C(C)(C)c3ccc(C#N)cc3-4)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1
InChIInChI=1S/C44H33N5/c1-27-15-18-36(28(2)46-27)34-22-33(32-17-19-37-38-21-29(26-45)16-20-39(38)44(3,4)40(37)25-32)23-35(24-34)43-48-41(30-11-7-5-8-12-30)47-42(49-43)31-13-9-6-10-14-31/h5-25H,1-4H3
InChIKeyGXLLQXZAEFEKHI-UHFFFAOYSA-N
XLogP10.40
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-1-carbonitrile
CID 171421657
7-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 162775744
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
6-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 162776047
9,9-dimethyl-6-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 162775792
7-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-isocyano-9,9-dimethylfluorene-2-carbonitrile
CID 171421533
7-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-4-ylphenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421972
9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 166796504
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-2-ylphenyl]fluorene-3-carbonitrile
CID 171421967
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
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
7-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171421532

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile?
The IUPAC name of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile (CID 171421680) is 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile.
What is the SMILES notation for 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile?
The canonical SMILES for 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile is Cc1ccc(-c2cc(-c3ccc4c(c3)C(C)(C)c3ccc(C#N)cc3-4)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1.
What is the InChIKey of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile?
The InChIKey is GXLLQXZAEFEKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N5/c1-27-15-18-36(28(2)46-27)34-22-33(32-17-19-37-38-21-29(26-45)16-20-39(38)44(3,4)40(37)25-32)23-35(24-34)43-48-41(30-11-7-5-8-12-30)47-42(49-43)31-13-9-6-10-14-31/h5-25H,1-4H3.
What are the key properties of 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile?
7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile has a molecular weight of 631.78 g/mol, XLogP of 10.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-3-carbonitrile is sourced from PubChem (CID 171421680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).